CID 393001

Nsc694253

Structural Information

Molecular Formula
C14H8ClN3O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H8ClN3O3S/c15-10-6-5-8(18(20)21)7-9(10)13(19)17-14-16-11-3-1-2-4-12(11)22-14/h1-7H,(H,16,17,19)
InChIKey
RJVOSSOGDUDYNO-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

332.9975 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.00478 170.0
[M+Na]+ 355.98672 178.9
[M-H]- 331.99022 177.3
[M+NH4]+ 351.03132 185.3
[M+K]+ 371.96066 169.1
[M+H-H2O]+ 315.99476 167.7
[M+HCOO]- 377.99570 186.6
[M+CH3COO]- 392.01135 200.2
[M+Na-2H]- 353.97217 175.6
[M]+ 332.99695 173.7
[M]- 332.99805 173.7
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.