CID 89005

21667-02-7

Structural Information

Molecular Formula
C18H19Br2NO2
SMILES
CC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C18H19Br2NO2/c1-14-4-2-3-5-17(14)18(22)23-16-8-6-15(7-9-16)21(12-10-19)13-11-20/h2-9H,10-13H2,1H3
InChIKey
YYLJRENQBJIZGV-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.97824 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.98552 178.4
[M+Na]+ 461.96746 185.7
[M-H]- 437.97096 187.4
[M+NH4]+ 457.01206 192.7
[M+K]+ 477.94140 170.6
[M+H-H2O]+ 421.97550 183.8
[M+HCOO]- 483.97644 194.0
[M+CH3COO]- 497.99209 227.3
[M+Na-2H]- 459.95291 181.6
[M]+ 438.97769 214.3
[M]- 438.97879 214.3
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.