CID 5713324

Nsc633942

Structural Information

Molecular Formula
C16H9N3O3S
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)/C(=C\C4=CC(=CC=C4)[N+](=O)[O-])/S3
InChI
InChI=1S/C16H9N3O3S/c20-15-14(9-10-4-3-5-11(8-10)19(21)22)23-16-17-12-6-1-2-7-13(12)18(15)16/h1-9H/b14-9+
InChIKey
XBMKPBKZDSJTCY-NTEUORMPSA-N
Compound name
(2E)-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.03647 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04375 172.2
[M+Na]+ 346.02569 184.4
[M-H]- 322.02919 180.7
[M+NH4]+ 341.07029 189.3
[M+K]+ 361.99963 174.3
[M+H-H2O]+ 306.03373 169.6
[M+HCOO]- 368.03467 193.7
[M+CH3COO]- 382.05032 198.0
[M+Na-2H]- 344.01114 177.9
[M]+ 323.03592 177.0
[M]- 323.03702 177.0
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.