CID 10154054

1-methyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
CN1C=CC(=C1)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-7-3-2-5(4-7)6(8)9/h2-4H,1H3,(H,8,9)
InChIKey
OONDRKVHFCQDCG-UHFFFAOYSA-N
Compound name
1-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

391
Patents

125.047676 Da
Monoisotopic Mass

0.2
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

No literature data available for this compound.

Patent stripe

patents stripe