CID 2776468

3,5-dimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC1=CC(=C(N1)C(=O)O)C
InChI
InChI=1S/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
InChIKey
XQGVQRPSTODODM-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

183
Patents

139.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 128.2
[M+Na]+ 162.05254 138.7
[M+NH4]+ 157.09714 135.3
[M+K]+ 178.02648 136.4
[M-H]- 138.05604 127.4
[M+Na-2H]- 160.03799 132.0
[M]+ 139.06277 129.1
[M]- 139.06387 129.1
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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Patent stripe

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