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

literature stripe

Patent stripe

patents stripe