CID 218315

Brn 1982124

Structural Information

Molecular Formula
C12H15BrCl2N2O
SMILES
C1=CC(=CC=C1C(=O)NCN(CCCl)CCCl)Br
InChI
InChI=1S/C12H15BrCl2N2O/c13-11-3-1-10(2-4-11)12(18)16-9-17(7-5-14)8-6-15/h1-4H,5-9H2,(H,16,18)
InChIKey
BTKLHPDEWLYURB-UHFFFAOYSA-N
Compound name
N-[bis(2-chloroethyl)aminomethyl]-4-bromobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.9745 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.98178 168.7
[M+Na]+ 374.96372 178.8
[M-H]- 350.96722 174.8
[M+NH4]+ 370.00832 186.8
[M+K]+ 390.93766 164.6
[M+H-H2O]+ 334.97176 168.2
[M+HCOO]- 396.97270 182.2
[M+CH3COO]- 410.98835 212.4
[M+Na-2H]- 372.94917 172.9
[M]+ 351.97395 190.8
[M]- 351.97505 190.8
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.