CID 11829727

Methyl 4-chloro-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C6H6ClNO2
SMILES
COC(=O)C1=CC(=CN1)Cl
InChI
InChI=1S/C6H6ClNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKey
LHGVCFRRQZZMCK-UHFFFAOYSA-N
Compound name
methyl 4-chloro-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

159.00871 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01599 128.7
[M+Na]+ 181.99793 138.5
[M-H]- 158.00143 130.0
[M+NH4]+ 177.04253 150.3
[M+K]+ 197.97187 135.5
[M+H-H2O]+ 142.00597 123.9
[M+HCOO]- 204.00691 147.2
[M+CH3COO]- 218.02256 170.6
[M+Na-2H]- 179.98338 133.2
[M]+ 159.00816 130.4
[M]- 159.00926 130.4
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