CID 42634136

1-(2-chloro-acetyl)-2-oxo-2,3-dihydro-1h-indole-6-carboxylic acid methyl ester

Structural Information

Molecular Formula
C12H10ClNO4
SMILES
COC(=O)C1=CC2=C(CC(=O)N2C(=O)CCl)C=C1
InChI
InChI=1S/C12H10ClNO4/c1-18-12(17)8-3-2-7-5-10(15)14(9(7)4-8)11(16)6-13/h2-4H,5-6H2,1H3
InChIKey
XTJVECSKUSTBFN-UHFFFAOYSA-N
Compound name
methyl 1-(2-chloroacetyl)-2-oxo-3H-indole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

267.02985 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.03713 154.6
[M+Na]+ 290.01907 164.7
[M-H]- 266.02257 158.3
[M+NH4]+ 285.06367 173.8
[M+K]+ 305.99301 161.1
[M+H-H2O]+ 250.02711 149.4
[M+HCOO]- 312.02805 170.9
[M+CH3COO]- 326.04370 194.1
[M+Na-2H]- 288.00452 156.3
[M]+ 267.02930 159.7
[M]- 267.03040 159.7
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