CID 43225164

2839156-65-7

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
CNCC1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H9BrN2O2/c1-10-5-6-2-3-7(9)8(4-6)11(12)13/h2-4,10H,5H2,1H3
InChIKey
KYWIKOHQDQRWEJ-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-nitrophenyl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 144.2
[M+Na]+ 266.973958 154.7
[M-H]- 242.977464 150.6
[M+NH4]+ 262.018563 164.3
[M+K]+ 282.947898 139.9
[M+H-H2O]+ 226.982000 147.4
[M+HCOO]- 288.982941 168.3
[M+CH3COO]- 302.998591 186.9
[M+Na-2H]- 264.959406 153.1
[M]+ 243.98419142 161.7
[M]- 243.98528858 161.7
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

No patent data available for this compound.