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

33
Patents

159.00871 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01599 127.7
[M+Na]+ 181.99793 138.4
[M-H]- 158.00143 129.4
[M+NH4]+ 177.04253 149.6
[M+K]+ 197.97187 135.4
[M+H-H2O]+ 142.00597 123.3
[M+HCOO]- 204.00691 146.2
[M+CH3COO]- 218.02256 172.5
[M+Na-2H]- 179.98338 131.6
[M]+ 159.00816 129.9
[M]- 159.00926 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