CID 53429593

3-bromo-5-chloro-2-methylaniline

Structural Information

Molecular Formula
C7H7BrClN
SMILES
CC1=C(C=C(C=C1Br)Cl)N
InChI
InChI=1S/C7H7BrClN/c1-4-6(8)2-5(9)3-7(4)10/h2-3H,10H2,1H3
InChIKey
BGECTFQDFFAMKV-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-2-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

218.94504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.952316 135.1
[M+Na]+ 241.934258 149.2
[M-H]- 217.937764 141.6
[M+NH4]+ 236.978863 158.2
[M+K]+ 257.908198 135.9
[M+H-H2O]+ 201.942300 136.3
[M+HCOO]- 263.943241 153.5
[M+CH3COO]- 277.958891 186.9
[M+Na-2H]- 239.919706 142.0
[M]+ 218.94449142 153.9
[M]- 218.94558858 153.9
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