CID 15694078

134209-74-8

Structural Information

Molecular Formula
C7H7NO3
SMILES
CC1=C(NC(=C1)C=O)C(=O)O
InChI
InChI=1S/C7H7NO3/c1-4-2-5(3-9)8-6(4)7(10)11/h2-3,8H,1H3,(H,10,11)
InChIKey
HAECHZMQFYEKKN-UHFFFAOYSA-N
Compound name
5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

153.04259 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 128.7
[M+Na]+ 176.03181 138.1
[M-H]- 152.03531 129.1
[M+NH4]+ 171.07641 149.1
[M+K]+ 192.00575 135.8
[M+H-H2O]+ 136.03985 123.6
[M+HCOO]- 198.04079 150.4
[M+CH3COO]- 212.05644 170.3
[M+Na-2H]- 174.01726 132.1
[M]+ 153.04204 128.3
[M]- 153.04314 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe