CID 7131217

871547-64-7

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
CC1=NC(=CS1)C2=CNC(=C2)C(=O)O
InChI
InChI=1S/C9H8N2O2S/c1-5-11-8(4-14-5)6-2-7(9(12)13)10-3-6/h2-4,10H,1H3,(H,12,13)
InChIKey
OHPWUXLRWDOXFY-UHFFFAOYSA-N
Compound name
4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

208.03065 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03793 142.7
[M+Na]+ 231.01987 153.9
[M-H]- 207.02337 146.2
[M+NH4]+ 226.06447 162.2
[M+K]+ 246.99381 150.0
[M+H-H2O]+ 191.02791 136.9
[M+HCOO]- 253.02885 160.9
[M+CH3COO]- 267.04450 156.2
[M+Na-2H]- 229.00532 142.4
[M]+ 208.03010 145.3
[M]- 208.03120 145.3
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