CID 218319

Brn 1977558

Structural Information

Molecular Formula
C13H18Cl2N2O
SMILES
CC1=CC=C(C=C1)C(=O)NCN(CCCl)CCCl
InChI
InChI=1S/C13H18Cl2N2O/c1-11-2-4-12(5-3-11)13(18)16-10-17(8-6-14)9-7-15/h2-5H,6-10H2,1H3,(H,16,18)
InChIKey
UBWPOXLXCDTFAS-UHFFFAOYSA-N
Compound name
N-[bis(2-chloroethyl)aminomethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.07962 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.086896 166.3
[M+Na]+ 311.068838 172.6
[M-H]- 287.072344 170.0
[M+NH4]+ 306.113443 183.4
[M+K]+ 327.042778 167.8
[M+H-H2O]+ 271.076880 160.7
[M+HCOO]- 333.077821 181.9
[M+CH3COO]- 347.093471 207.1
[M+Na-2H]- 309.054286 168.8
[M]+ 288.07907142 171.0
[M]- 288.08016858 171.0
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.