CID 5174477

868256-55-7

Structural Information

Molecular Formula
C14H13BrN2O4
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])NCC2=C(C=CC(=C2)Br)O
InChI
InChI=1S/C14H13BrN2O4/c1-21-14-5-3-11(17(19)20)7-12(14)16-8-9-6-10(15)2-4-13(9)18/h2-7,16,18H,8H2,1H3
InChIKey
YDDXDTUSNBXATP-UHFFFAOYSA-N
Compound name
4-bromo-2-[(2-methoxy-5-nitroanilino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.00586 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.01314 170.6
[M+Na]+ 374.99508 179.7
[M-H]- 350.99858 178.6
[M+NH4]+ 370.03968 185.6
[M+K]+ 390.96902 164.1
[M+H-H2O]+ 335.00312 172.1
[M+HCOO]- 397.00406 192.8
[M+CH3COO]- 411.01971 203.5
[M+Na-2H]- 372.98053 177.3
[M]+ 352.00531 189.2
[M]- 352.00641 189.2
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.