CID 3075703

Beta-tethymustine

Structural Information

Molecular Formula
C18H23Cl2N3O2
SMILES
C1CC2(CC3=CC=CC=C31)C(=O)N(C(=O)N2)CCN(CCCl)CCCl
InChI
InChI=1S/C18H23Cl2N3O2/c19-7-9-22(10-8-20)11-12-23-16(24)18(21-17(23)25)6-5-14-3-1-2-4-15(14)13-18/h1-4H,5-13H2,(H,21,25)
InChIKey
MHDZBEQXOYCBJS-UHFFFAOYSA-N
Compound name
3'-[2-[bis(2-chloroethyl)amino]ethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

383.11673 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12401 188.7
[M+Na]+ 406.10595 195.4
[M-H]- 382.10945 190.6
[M+NH4]+ 401.15055 203.7
[M+K]+ 422.07989 188.2
[M+H-H2O]+ 366.11399 180.8
[M+HCOO]- 428.11493 194.9
[M+CH3COO]- 442.13058 217.4
[M+Na-2H]- 404.09140 188.6
[M]+ 383.11618 189.4
[M]- 383.11728 189.4
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