CID 9115266

4-chloro-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H6ClNO2
SMILES
CN1C=C(C=C1C(=O)O)Cl
InChI
InChI=1S/C6H6ClNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
BLQFVHZDNOJQFF-UHFFFAOYSA-N
Compound name
4-chloro-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

159.00871 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.015986 127.7
[M+Na]+ 181.997928 138.4
[M-H]- 158.001434 129.4
[M+NH4]+ 177.042533 149.6
[M+K]+ 197.971868 135.4
[M+H-H2O]+ 142.005970 123.3
[M+HCOO]- 204.006911 146.2
[M+CH3COO]- 218.022561 172.5
[M+Na-2H]- 179.983376 131.6
[M]+ 159.00816142 129.9
[M]- 159.00925858 129.9
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