CID 3001714

Nsc641189

Structural Information

Molecular Formula
C17H11N3O3S
SMILES
C1=CC=C2C(=C1)C3=C(C2=O)NC(=S)NC3C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H11N3O3S/c21-16-12-4-2-1-3-11(12)13-14(18-17(24)19-15(13)16)9-5-7-10(8-6-9)20(22)23/h1-8,14H,(H2,18,19,24)
InChIKey
DKNSHPMTIOWYPY-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[2,1-d]pyrimidin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05940 172.8
[M+Na]+ 360.04134 180.4
[M-H]- 336.04484 176.4
[M+NH4]+ 355.08594 185.6
[M+K]+ 376.01528 168.5
[M+H-H2O]+ 320.04938 169.9
[M+HCOO]- 382.05032 184.5
[M+CH3COO]- 396.06597 198.8
[M+Na-2H]- 358.02679 176.6
[M]+ 337.05157 168.6
[M]- 337.05267 168.6
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.