CID 255666

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

127
Patents

125.047676 Da
Monoisotopic Mass

0.6
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

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