CID 82037

2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile

Structural Information

Molecular Formula
C10H10ClNO2
SMILES
COC1=C(C(=C(C=C1)CC#N)Cl)OC
InChI
InChI=1S/C10H10ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5H2,1-2H3
InChIKey
OHKWPKQYDBARHV-UHFFFAOYSA-N
Compound name
2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

211.04001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.047286 140.2
[M+Na]+ 234.029228 152.7
[M-H]- 210.032734 144.2
[M+NH4]+ 229.073833 158.7
[M+K]+ 250.003168 148.7
[M+H-H2O]+ 194.037270 129.3
[M+HCOO]- 256.038211 157.3
[M+CH3COO]- 270.053861 198.5
[M+Na-2H]- 232.014676 145.3
[M]+ 211.03946142 140.9
[M]- 211.04055858 140.9
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