CID 4323105

3-chloro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6ClNO
SMILES
COC1=C(C=C(C=C1)C#N)Cl
InChI
InChI=1S/C8H6ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey
SUFOLDHSHRVSQV-UHFFFAOYSA-N
Compound name
3-chloro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

167.0138 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 130.6
[M+Na]+ 190.003018 143.2
[M-H]- 166.006524 134.5
[M+NH4]+ 185.047623 150.5
[M+K]+ 205.976958 138.9
[M+H-H2O]+ 150.011060 120.0
[M+HCOO]- 212.012001 148.0
[M+CH3COO]- 226.027651 190.3
[M+Na-2H]- 187.988466 137.2
[M]+ 167.01325142 129.0
[M]- 167.01434858 129.0
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