CID 16772501

4989-36-0

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CC(=CC=C1C(=S)N)C(=O)O
InChI
InChI=1S/C8H7NO2S/c9-7(12)5-1-3-6(4-2-5)8(10)11/h1-4H,(H2,9,12)(H,10,11)
InChIKey
GVEVKAIAOIRIAL-UHFFFAOYSA-N
Compound name
4-carbamothioylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

181.01974 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 135.8
[M+Na]+ 204.00896 143.2
[M-H]- 180.01246 138.0
[M+NH4]+ 199.05356 154.9
[M+K]+ 219.98290 139.8
[M+H-H2O]+ 164.01700 130.2
[M+HCOO]- 226.01794 152.9
[M+CH3COO]- 240.03359 178.9
[M+Na-2H]- 201.99441 137.1
[M]+ 181.01919 134.4
[M]- 181.02029 134.4
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