CID 709828

74446-19-8

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
COC(=O)/C(=C/C1=CC=CC=C1Cl)/C#N
InChI
InChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+
InChIKey
MBUUIEJTXSMODJ-RMKNXTFCSA-N
Compound name
methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

221.02435 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.031626 148.0
[M+Na]+ 244.013568 158.8
[M-H]- 220.017074 151.4
[M+NH4]+ 239.058173 165.4
[M+K]+ 259.987508 153.9
[M+H-H2O]+ 204.021610 136.7
[M+HCOO]- 266.022551 163.3
[M+CH3COO]- 280.038201 197.8
[M+Na-2H]- 241.999016 151.2
[M]+ 221.02380142 145.8
[M]- 221.02489858 145.8
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