CID 20551426

4,5-dimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC1=C(NC(=C1)C(=O)O)C
InChI
InChI=1S/C7H9NO2/c1-4-3-6(7(9)10)8-5(4)2/h3,8H,1-2H3,(H,9,10)
InChIKey
IIFXXJKOBINVPH-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

139.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 127.1
[M+Na]+ 162.052538 136.3
[M-H]- 138.056044 127.5
[M+NH4]+ 157.097143 148.3
[M+K]+ 178.026478 134.1
[M+H-H2O]+ 122.060580 122.2
[M+HCOO]- 184.061521 148.4
[M+CH3COO]- 198.077171 169.0
[M+Na-2H]- 160.037986 130.5
[M]+ 139.06277142 126.0
[M]- 139.06386858 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