CID 135409207

Nsc666173

Structural Information

Molecular Formula
C22H18N6O3S
SMILES
C=CCN1C(=O)CC(=O)N(C1=S)NC2=NNC3(C4=CC=CC=C4C5=CC=CC=C53)C(=O)N2
InChI
InChI=1S/C22H18N6O3S/c1-2-11-27-17(29)12-18(30)28(21(27)32)25-20-23-19(31)22(26-24-20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)22/h2-10,26H,1,11-12H2,(H2,23,24,25,31)
InChIKey
VRPGDYMAUQOCQC-UHFFFAOYSA-N
Compound name
1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.11612 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12340 206.5
[M+Na]+ 469.10534 215.8
[M-H]- 445.10884 207.8
[M+NH4]+ 464.14994 213.7
[M+K]+ 485.07928 205.7
[M+H-H2O]+ 429.11338 196.8
[M+HCOO]- 491.11432 210.6
[M+CH3COO]- 505.12997 212.2
[M+Na-2H]- 467.09079 206.2
[M]+ 446.11557 202.9
[M]- 446.11667 202.9
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.