CID 3001524

2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)benzoic acid

Structural Information

Molecular Formula
C11H12ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C11H12ClNO3S/c1-6(2)16-11(17)13-7-3-4-9(12)8(5-7)10(14)15/h3-6H,1-2H3,(H,13,17)(H,14,15)
InChIKey
UBBCFZSVFZOEMW-UHFFFAOYSA-N
Compound name
2-chloro-5-(propan-2-yloxycarbothioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

15
Patents

273.02264 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02992 156.3
[M+Na]+ 296.01186 163.5
[M-H]- 272.01536 159.0
[M+NH4]+ 291.05646 173.1
[M+K]+ 311.98580 159.2
[M+H-H2O]+ 256.01990 151.6
[M+HCOO]- 318.02084 167.9
[M+CH3COO]- 332.03649 195.2
[M+Na-2H]- 293.99731 155.4
[M]+ 273.02209 160.1
[M]- 273.02319 160.1
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