CID 3005868

Nsc678080

Structural Information

Molecular Formula
C18H16N4O4S
SMILES
C1C(C(C(C(O1)N2C(=C(C(=C(C2=S)C#N)C3=CC=CC=C3)C#N)N)O)O)O
InChI
InChI=1S/C18H16N4O4S/c19-6-10-13(9-4-2-1-3-5-9)11(7-20)18(27)22(16(10)21)17-15(25)14(24)12(23)8-26-17/h1-5,12,14-15,17,23-25H,8,21H2
InChIKey
YCVBNENTOZMDIA-UHFFFAOYSA-N
Compound name
2-amino-4-phenyl-6-sulfanylidene-1-(3,4,5-trihydroxyoxan-2-yl)pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.08923 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09651 198.3
[M+Na]+ 407.07845 208.2
[M-H]- 383.08195 201.6
[M+NH4]+ 402.12305 203.0
[M+K]+ 423.05239 202.8
[M+H-H2O]+ 367.08649 182.1
[M+HCOO]- 429.08743 201.1
[M+CH3COO]- 443.10308 201.9
[M+Na-2H]- 405.06390 193.9
[M]+ 384.08868 188.4
[M]- 384.08978 188.4
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.