CID 10866539

3,4,5-trimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC1=C(NC(=C1C)C(=O)O)C
InChI
InChI=1S/C8H11NO2/c1-4-5(2)7(8(10)11)9-6(4)3/h9H,1-3H3,(H,10,11)
InChIKey
MSCHSIGGQKWJIB-UHFFFAOYSA-N
Compound name
3,4,5-trimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

153.07898 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 131.0
[M+Na]+ 176.06820 140.7
[M-H]- 152.07170 131.6
[M+NH4]+ 171.11280 151.9
[M+K]+ 192.04214 138.2
[M+H-H2O]+ 136.07624 126.2
[M+HCOO]- 198.07718 151.9
[M+CH3COO]- 212.09283 173.3
[M+Na-2H]- 174.05365 133.2
[M]+ 153.07843 130.7
[M]- 153.07953 130.7
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