CID 603781

2-bromo-3-methylaniline

Structural Information

Molecular Formula
C7H8BrN
SMILES
CC1=C(C(=CC=C1)N)Br
InChI
InChI=1S/C7H8BrN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3
InChIKey
VJNUZLYTGSGDHR-UHFFFAOYSA-N
Compound name
2-bromo-3-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

491
Patents

184.98401 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.991286 129.9
[M+Na]+ 207.973228 142.1
[M-H]- 183.976734 136.3
[M+NH4]+ 203.017833 153.1
[M+K]+ 223.947168 131.0
[M+H-H2O]+ 167.981270 130.1
[M+HCOO]- 229.982211 152.7
[M+CH3COO]- 243.997861 182.3
[M+Na-2H]- 205.958676 137.8
[M]+ 184.98346142 146.6
[M]- 184.98455858 146.6
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