CID 218318

Brn 2002123

Structural Information

Molecular Formula
C12H15Cl2N3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCN(CCCl)CCCl
InChI
InChI=1S/C12H15Cl2N3O3/c13-4-6-16(7-5-14)9-15-12(18)10-2-1-3-11(8-10)17(19)20/h1-3,8H,4-7,9H2,(H,15,18)
InChIKey
FOORLMPKLAVLTO-UHFFFAOYSA-N
Compound name
N-[bis(2-chloroethyl)aminomethyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.04904 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05632 171.6
[M+Na]+ 342.03826 176.2
[M-H]- 318.04176 174.8
[M+NH4]+ 337.08286 186.0
[M+K]+ 358.01220 168.5
[M+H-H2O]+ 302.04630 170.6
[M+HCOO]- 364.04724 188.5
[M+CH3COO]- 378.06289 205.1
[M+Na-2H]- 340.02371 175.3
[M]+ 319.04849 174.8
[M]- 319.04959 174.8
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.