CID 89920

4-[bis(2-bromoethyl)amino]phenyl 4-nitrobenzoate

Structural Information

Molecular Formula
C17H16Br2N2O4
SMILES
C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr)[N+](=O)[O-]
InChI
InChI=1S/C17H16Br2N2O4/c18-9-11-20(12-10-19)14-5-7-16(8-6-14)25-17(22)13-1-3-15(4-2-13)21(23)24/h1-8H,9-12H2
InChIKey
SDAIMQSEPQFQJY-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.9477 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.95498 188.1
[M+Na]+ 492.93692 193.9
[M-H]- 468.94042 196.8
[M+NH4]+ 487.98152 200.2
[M+K]+ 508.91086 176.0
[M+H-H2O]+ 452.94496 195.5
[M+HCOO]- 514.94590 204.3
[M+CH3COO]- 528.96155 226.0
[M+Na-2H]- 490.92237 191.9
[M]+ 469.94715 223.5
[M]- 469.94825 223.5
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.