CID 218312

Brn 1981733

Structural Information

Molecular Formula
C12H15Cl3N2O
SMILES
C1=CC(=CC=C1C(=O)NCN(CCCl)CCCl)Cl
InChI
InChI=1S/C12H15Cl3N2O/c13-5-7-17(8-6-14)9-16-12(18)10-1-3-11(15)4-2-10/h1-4H,5-9H2,(H,16,18)
InChIKey
RRBMCSSSLHSJJU-UHFFFAOYSA-N
Compound name
N-[bis(2-chloroethyl)aminomethyl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.025 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03228 167.7
[M+Na]+ 331.01422 174.4
[M-H]- 307.01772 170.3
[M+NH4]+ 326.05882 183.9
[M+K]+ 346.98816 168.8
[M+H-H2O]+ 291.02226 163.0
[M+HCOO]- 353.02320 178.1
[M+CH3COO]- 367.03885 209.0
[M+Na-2H]- 328.99967 169.6
[M]+ 308.02445 172.2
[M]- 308.02555 172.2
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.