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 195.3
[M+Na]+ 515.93920 203.1
[M-H]- 491.94270 201.3
[M+NH4]+ 510.98380 207.8
[M+K]+ 531.91314 187.1
[M+H-H2O]+ 475.94724 198.8
[M+HCOO]- 537.94818 207.1
[M+CH3COO]- 551.96383 233.1
[M+Na-2H]- 513.92465 196.7
[M]+ 492.94943 227.9
[M]- 492.95053 227.9
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.