CID 89931

Brn 3068741

Structural Information

Molecular Formula
C19H21Br2NO2
SMILES
CCC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C19H21Br2NO2/c1-2-15-5-3-4-6-18(15)19(23)24-17-9-7-16(8-10-17)22(13-11-20)14-12-21/h3-10H,2,11-14H2,1H3
InChIKey
RMHWROMEMLMRSO-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 2-ethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.9939 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.00118 182.5
[M+Na]+ 475.98312 189.5
[M-H]- 451.98662 191.3
[M+NH4]+ 471.02772 196.3
[M+K]+ 491.95706 174.2
[M+H-H2O]+ 435.99116 187.7
[M+HCOO]- 497.99210 197.8
[M+CH3COO]- 512.00775 229.5
[M+Na-2H]- 473.96857 185.2
[M]+ 452.99335 218.7
[M]- 452.99445 218.7
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.