CID 2776468

3,5-dimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC1=CC(=C(N1)C(=O)O)C
InChI
InChI=1S/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
InChIKey
XQGVQRPSTODODM-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

192
Patents

139.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 127.1
[M+Na]+ 162.05254 136.3
[M-H]- 138.05604 127.5
[M+NH4]+ 157.09714 148.3
[M+K]+ 178.02648 134.1
[M+H-H2O]+ 122.06058 122.2
[M+HCOO]- 184.06152 148.4
[M+CH3COO]- 198.07717 169.0
[M+Na-2H]- 160.03799 130.5
[M]+ 139.06277 126.0
[M]- 139.06387 126.0
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