CID 50957

70020-69-8

Structural Information

Molecular Formula
C20H21BrCl2N2O2
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)CBr)N(CCCl)CCCl
InChI
InChI=1S/C20H21BrCl2N2O2/c1-14-2-3-16(12-18(14)25(10-8-22)11-9-23)20(27)24-17-6-4-15(5-7-17)19(26)13-21/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKey
JBZCGJYFIJGJEL-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-N-[4-(2-bromoacetyl)phenyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.01636 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.02364 199.0
[M+Na]+ 493.00558 208.2
[M-H]- 469.00908 207.8
[M+NH4]+ 488.05018 212.5
[M+K]+ 508.97952 193.4
[M+H-H2O]+ 453.01362 196.9
[M+HCOO]- 515.01456 210.7
[M+CH3COO]- 529.03021 234.2
[M+Na-2H]- 490.99103 199.3
[M]+ 470.01581 222.7
[M]- 470.01691 222.7
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.