CID 50923

3-(bis(2-chloroethyl)amino)benzamide

Structural Information

Molecular Formula
C17H18Cl2N2O
SMILES
C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H18Cl2N2O/c18-9-11-21(12-10-19)16-8-4-5-14(13-16)17(22)20-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,20,22)
InChIKey
NDIOTDBCSWYSBF-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-N-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.07962 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08690 177.8
[M+Na]+ 359.06884 183.7
[M-H]- 335.07234 184.2
[M+NH4]+ 354.11344 192.4
[M+K]+ 375.04278 177.5
[M+H-H2O]+ 319.07688 170.4
[M+HCOO]- 381.07782 193.4
[M+CH3COO]- 395.09347 214.5
[M+Na-2H]- 357.05429 180.8
[M]+ 336.07907 181.9
[M]- 336.08017 181.9
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.