CID 73712

3-methoxybenzonitrile

Structural Information

Molecular Formula
C8H7NO
SMILES
COC1=CC=CC(=C1)C#N
InChI
InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
InChIKey
KLXSUMLEPNAZFK-UHFFFAOYSA-N
Compound name
3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1445
Patents

133.05276 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 125.2
[M+Na]+ 156.041978 136.1
[M-H]- 132.045484 129.0
[M+NH4]+ 151.086583 145.2
[M+K]+ 172.015918 133.7
[M+H-H2O]+ 116.050020 113.5
[M+HCOO]- 178.050961 146.7
[M+CH3COO]- 192.066611 185.8
[M+Na-2H]- 154.027426 132.9
[M]+ 133.05221142 121.5
[M]- 133.05330858 121.5
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