CID 12459347

67451-42-7

Structural Information

Molecular Formula
C7H7NO3
SMILES
C1=CN(C(=C1)C=O)CC(=O)O
InChI
InChI=1S/C7H7NO3/c9-5-6-2-1-3-8(6)4-7(10)11/h1-3,5H,4H2,(H,10,11)
InChIKey
VQNKRZLHJSBDGY-UHFFFAOYSA-N
Compound name
2-(2-formylpyrrol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

153.04259 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 128.5
[M+Na]+ 176.03181 137.3
[M-H]- 152.03531 129.9
[M+NH4]+ 171.07641 149.3
[M+K]+ 192.00575 136.0
[M+H-H2O]+ 136.03985 122.8
[M+HCOO]- 198.04079 151.7
[M+CH3COO]- 212.05644 171.6
[M+Na-2H]- 174.01726 133.1
[M]+ 153.04204 129.6
[M]- 153.04314 129.6
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