CID 34179172

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

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC1=CC(=CN1)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKey
COMZOQAWNKVQEZ-UHFFFAOYSA-N
Compound name
5-methyl-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

125.047676 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 123.2
[M+Na]+ 148.03689 131.8
[M-H]- 124.04040 123.3
[M+NH4]+ 143.08150 144.6
[M+K]+ 164.01083 129.9
[M+H-H2O]+ 108.04494 118.0
[M+HCOO]- 170.04588 144.8
[M+CH3COO]- 184.06153 164.8
[M+Na-2H]- 146.02234 127.7
[M]+ 125.04713 121.3
[M]- 125.04822 121.3
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