CID 1536918

356568-77-9

Structural Information

Molecular Formula
C10H12ClNO3
SMILES
CC1=C(NC(=C1C(=O)OC)C)C(=O)CCl
InChI
InChI=1S/C10H12ClNO3/c1-5-8(10(14)15-3)6(2)12-9(5)7(13)4-11/h12H,4H2,1-3H3
InChIKey
QMSNZKSVBGIMCE-UHFFFAOYSA-N
Compound name
methyl 5-(2-chloroacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.05057 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05785 147.1
[M+Na]+ 252.03979 157.0
[M-H]- 228.04329 148.8
[M+NH4]+ 247.08439 166.4
[M+K]+ 268.01373 153.4
[M+H-H2O]+ 212.04783 142.4
[M+HCOO]- 274.04877 163.7
[M+CH3COO]- 288.06442 187.1
[M+Na-2H]- 250.02524 147.2
[M]+ 229.05002 151.3
[M]- 229.05112 151.3
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

No patent data available for this compound.