CID 37396

Propylbenzilylcholine mustard

Structural Information

Molecular Formula
C21H26ClNO3
SMILES
CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl
InChI
InChI=1S/C21H26ClNO3/c1-2-14-23(15-13-22)16-17-26-20(24)21(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,25H,2,13-17H2,1H3
InChIKey
ADUIJCCNUGTGDH-UHFFFAOYSA-N
Compound name
2-[2-chloroethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

108
References

24
Patents

375.16013 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16741 191.1
[M+Na]+ 398.14935 194.5
[M-H]- 374.15285 196.4
[M+NH4]+ 393.19395 203.0
[M+K]+ 414.12329 189.8
[M+H-H2O]+ 358.15739 182.9
[M+HCOO]- 420.15833 206.9
[M+CH3COO]- 434.17398 218.0
[M+Na-2H]- 396.13480 193.8
[M]+ 375.15958 196.0
[M]- 375.16068 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe