CID 88911

58278-35-6

Structural Information

Molecular Formula
C18H28Cl2N2O2
SMILES
CCN(CC)CCOC(=O)C1=CC(=C(C=C1)C)N(CCCl)CCCl
InChI
InChI=1S/C18H28Cl2N2O2/c1-4-21(5-2)12-13-24-18(23)16-7-6-15(3)17(14-16)22(10-8-19)11-9-20/h6-7,14H,4-5,8-13H2,1-3H3
InChIKey
SUXXQPYIEOMRBY-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.15277 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.16005 191.4
[M+Na]+ 397.14199 196.6
[M-H]- 373.14549 196.1
[M+NH4]+ 392.18659 206.0
[M+K]+ 413.11593 192.6
[M+H-H2O]+ 357.15003 184.8
[M+HCOO]- 419.15097 206.1
[M+CH3COO]- 433.16662 228.1
[M+Na-2H]- 395.12744 190.0
[M]+ 374.15222 201.2
[M]- 374.15332 201.2
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.