CID 89930

22954-10-5

Structural Information

Molecular Formula
C17H17Br2NO2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C17H17Br2NO2/c18-10-12-20(13-11-19)15-6-8-16(9-7-15)22-17(21)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKey
SWPGGPQCAMUQDY-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.9626 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.96988 174.7
[M+Na]+ 447.95182 181.8
[M-H]- 423.95532 183.6
[M+NH4]+ 442.99642 189.3
[M+K]+ 463.92576 166.9
[M+H-H2O]+ 407.95986 180.4
[M+HCOO]- 469.96080 190.7
[M+CH3COO]- 483.97645 224.2
[M+Na-2H]- 445.93727 179.0
[M]+ 424.96205 210.2
[M]- 424.96315 210.2
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

No patent data available for this compound.