CID 18417

2-amino-4'-(bis(2-chloroethyl)amino)acetanilide hydrochloride

Structural Information

Molecular Formula
C12H17Cl2N3O
SMILES
C1=CC(=CC=C1NC(=O)CN)N(CCCl)CCCl
InChI
InChI=1S/C12H17Cl2N3O/c13-5-7-17(8-6-14)11-3-1-10(2-4-11)16-12(18)9-15/h1-4H,5-9,15H2,(H,16,18)
InChIKey
CLNYMVQQFUFGNH-UHFFFAOYSA-N
Compound name
2-amino-N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.07486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08214 166.6
[M+Na]+ 312.06408 172.4
[M-H]- 288.06758 169.8
[M+NH4]+ 307.10868 182.9
[M+K]+ 328.03802 167.6
[M+H-H2O]+ 272.07212 160.9
[M+HCOO]- 334.07306 182.9
[M+CH3COO]- 348.08871 208.5
[M+Na-2H]- 310.04953 168.8
[M]+ 289.07431 169.3
[M]- 289.07541 169.3
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.