CID 16218064

2-chloro-3-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6ClNO
SMILES
COC1=CC=CC(=C1Cl)C#N
InChI
InChI=1S/C8H6ClNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3
InChIKey
QZCKPEQQNFBXHZ-UHFFFAOYSA-N
Compound name
2-chloro-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

167.0138 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe