CID 18789595

5-bromo-2-methyl-3-nitroaniline

Structural Information

Molecular Formula
C7H7BrN2O2
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Br)N
InChI
InChI=1S/C7H7BrN2O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,9H2,1H3
InChIKey
OOKFCQHMHNKVKJ-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

229.96909 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.97637 139.8
[M+Na]+ 252.95831 151.5
[M-H]- 228.96181 146.3
[M+NH4]+ 248.00291 160.5
[M+K]+ 268.93225 136.6
[M+H-H2O]+ 212.96635 143.4
[M+HCOO]- 274.96729 163.6
[M+CH3COO]- 288.98294 184.4
[M+Na-2H]- 250.94376 147.6
[M]+ 229.96854 156.4
[M]- 229.96964 156.4
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