CID 81453

6973-60-0

Structural Information

Molecular Formula
C6H7NO2
SMILES
CN1C=CC=C1C(=O)O
InChI
InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
InChIKey
ILAOVOOZLVGAJF-UHFFFAOYSA-N
Compound name
1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2290
Patents

125.047676 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 122.2
[M+Na]+ 148.03689 131.3
[M-H]- 124.04040 123.8
[M+NH4]+ 143.08150 144.4
[M+K]+ 164.01083 130.3
[M+H-H2O]+ 108.04494 116.9
[M+HCOO]- 170.04588 145.3
[M+CH3COO]- 184.06153 167.4
[M+Na-2H]- 146.02234 127.3
[M]+ 125.04713 122.2
[M]- 125.04822 122.2
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