CID 3664359

53501-41-0

Structural Information

Molecular Formula
C14H10ClN3O4S
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C(=CC(=C2)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C14H10ClN3O4S/c15-10-6-9(18(21)22)7-11(12(10)19)16-14(23)17-13(20)8-4-2-1-3-5-8/h1-7,19H,(H2,16,17,20,23)
InChIKey
RIGXBXPAOGDDIG-UHFFFAOYSA-N
Compound name
N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

178
Patents

351.00806 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01534 172.3
[M+Na]+ 373.99728 184.1
[M+NH4]+ 369.04188 178.7
[M+K]+ 389.97122 179.4
[M-H]- 350.00078 176.9
[M+Na-2H]- 371.98273 178.8
[M]+ 351.00751 175.6
[M]- 351.00861 175.6
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