CID 16785582

2,5-dimethyl-1-(1,3-thiazol-2-yl)-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C10H10N2O2S
SMILES
CC1=CC(=C(N1C2=NC=CS2)C)C(=O)O
InChI
InChI=1S/C10H10N2O2S/c1-6-5-8(9(13)14)7(2)12(6)10-11-3-4-15-10/h3-5H,1-2H3,(H,13,14)
InChIKey
MMRRNHQDDPKVFA-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0463 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05358 146.4
[M+Na]+ 245.03552 158.5
[M-H]- 221.03902 151.6
[M+NH4]+ 240.08012 166.4
[M+K]+ 261.00946 155.2
[M+H-H2O]+ 205.04356 140.5
[M+HCOO]- 267.04450 165.7
[M+CH3COO]- 281.06015 184.1
[M+Na-2H]- 243.02097 145.4
[M]+ 222.04575 151.6
[M]- 222.04685 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.