CID 7140352

3-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC1=C(NC=C1)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKey
YIVHOQIKHMTVRG-UHFFFAOYSA-N
Compound name
3-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

329
Patents

125.047676 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 124.1
[M+Na]+ 148.03689 134.4
[M+NH4]+ 143.08150 131.4
[M+K]+ 164.01083 132.1
[M-H]- 124.04040 123.3
[M+Na-2H]- 146.02234 128.3
[M]+ 125.04713 124.9
[M]- 125.04822 124.9
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