CID 10721

O-tolunitrile

Structural Information

Molecular Formula
C8H7N
SMILES
CC1=CC=CC=C1C#N
InChI
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
InChIKey
NWPNXBQSRGKSJB-UHFFFAOYSA-N
Compound name
2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

13048
Patents

117.057846 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06512 122.6
[M+Na]+ 140.04706 133.6
[M-H]- 116.05057 126.4
[M+NH4]+ 135.09167 143.3
[M+K]+ 156.02100 130.7
[M+H-H2O]+ 100.05511 111.2
[M+HCOO]- 162.05605 143.9
[M+CH3COO]- 176.07170 184.1
[M+Na-2H]- 138.03251 130.3
[M]+ 117.05730 117.6
[M]- 117.05839 117.6
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