CID 16132746

3-[(1z)-1,2,2-tris(5-oxospiro[1h,4h-1,2,4-triazine-6,9'-fluorene]-3-ylthio)vinylthio]spiro[1h,4h-1,2,4-triazine-6,9'-fluorene]-5-one

Structural Information

Molecular Formula
C62H40N12O4S4
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC(=NN4)SC(=C(SC5=NNC6(C7=CC=CC=C7C8=CC=CC=C86)C(=O)N5)SC9=NNC1(C2=CC=CC=C2C2=CC=CC=C21)C(=O)N9)SC1=NNC2(C3=CC=CC=C3C3=CC=CC=C32)C(=O)N1
InChI
InChI=1S/C62H40N12O4S4/c75-51-59(41-25-9-1-17-33(41)34-18-2-10-26-42(34)59)71-67-55(63-51)79-49(80-56-64-52(76)60(72-68-56)43-27-11-3-19-35(43)36-20-4-12-28-44(36)60)50(81-57-65-53(77)61(73-69-57)45-29-13-5-21-37(45)38-22-6-14-30-46(38)61)82-58-66-54(78)62(74-70-58)47-31-15-7-23-39(47)40-24-8-16-32-48(40)62/h1-32,71-74H,(H,63,67,75)(H,64,68,76)(H,65,69,77)(H,66,70,78)
InChIKey
VTBQQSLCZGGTPR-UHFFFAOYSA-N
Compound name
3-[1,2,2-tris[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)sulfanyl]ethenylsulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1144.2178 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.2251 226.5
[M+Na]+ 1167.2070 242.0
[M-H]- 1143.2105 222.9
[M+NH4]+ 1162.2516 231.9
[M+K]+ 1183.1810 231.8
[M+H-H2O]+ 1127.2151 216.1
[M+HCOO]- 1189.2160 233.4
[M+CH3COO]- 1203.2317 236.3
[M+Na-2H]- 1165.1925 222.7
[M]+ 1144.2173 264.8
[M]- 1144.2183 264.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.