CID 362625

Nsc626766

Structural Information

Molecular Formula
C15H10ClN3O2S
SMILES
C1C2=NC3=CC=CC=C3N2C(S1)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H10ClN3O2S/c16-10-6-5-9(7-13(10)19(20)21)15-18-12-4-2-1-3-11(12)17-14(18)8-22-15/h1-7,15H,8H2
InChIKey
MOUAFIJXFJXMHU-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-1,3-dihydro-[1,3]thiazolo[3,4-a]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.01822 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02550 173.7
[M+Na]+ 354.00744 184.4
[M-H]- 330.01094 181.0
[M+NH4]+ 349.05204 191.2
[M+K]+ 369.98138 174.4
[M+H-H2O]+ 314.01548 171.7
[M+HCOO]- 376.01642 187.5
[M+CH3COO]- 390.03207 199.4
[M+Na-2H]- 351.99289 177.3
[M]+ 331.01767 177.7
[M]- 331.01877 177.7
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.