CID 89918

22953-42-0

Structural Information

Molecular Formula
C18H16Br2F3NO2
SMILES
C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr)C(F)(F)F
InChI
InChI=1S/C18H16Br2F3NO2/c19-9-11-24(12-10-20)15-5-7-16(8-6-15)26-17(25)13-1-3-14(4-2-13)18(21,22)23/h1-8H,9-12H2
InChIKey
JJWKNGOUNQRAIP-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.94998 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.95726 191.7
[M+Na]+ 515.93920 185.6
[M+NH4]+ 510.98380 191.5
[M+K]+ 531.91314 190.1
[M-H]- 491.94270 190.6
[M+Na-2H]- 513.92465 191.2
[M]+ 492.94943 189.4
[M]- 492.95053 189.4
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.