CID 613179

216959-94-3

Structural Information

Molecular Formula
C10H8N2O2S
SMILES
C1=CC(=CC=C1C2=CSC(=N2)N)C(=O)O
InChI
InChI=1S/C10H8N2O2S/c11-10-12-8(5-15-10)6-1-3-7(4-2-6)9(13)14/h1-5H,(H2,11,12)(H,13,14)
InChIKey
DGZPYJBDYGAEBE-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

45
Patents

220.03065 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03793 145.2
[M+Na]+ 243.01987 154.4
[M-H]- 219.02337 150.0
[M+NH4]+ 238.06447 163.5
[M+K]+ 258.99381 150.2
[M+H-H2O]+ 203.02791 138.7
[M+HCOO]- 265.02885 163.9
[M+CH3COO]- 279.04450 184.4
[M+Na-2H]- 241.00532 146.4
[M]+ 220.03010 145.4
[M]- 220.03120 145.4
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