CID 22672613

248920-09-4

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=C(C(=CC=C1)CC#N)Br
InChI
InChI=1S/C9H8BrN/c1-7-3-2-4-8(5-6-11)9(7)10/h2-4H,5H2,1H3
InChIKey
LQQGCXTYKIBEJD-UHFFFAOYSA-N
Compound name
2-(2-bromo-3-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 133.1
[M+Na]+ 231.97323 147.5
[M-H]- 207.97673 138.2
[M+NH4]+ 227.01783 153.8
[M+K]+ 247.94717 135.8
[M+H-H2O]+ 191.98127 127.0
[M+HCOO]- 253.98221 154.0
[M+CH3COO]- 267.99786 196.8
[M+Na-2H]- 229.95868 140.7
[M]+ 208.98346 145.6
[M]- 208.98456 145.6
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