CID 64173

At 584

Structural Information

Molecular Formula
C18H26Cl2N5O
SMILES
C1N2CN3CN1C[N+](C2)(C3)CC(=O)C4=CC=C(C=C4)N(CCCl)CCCl
InChI
InChI=1S/C18H26Cl2N5O/c19-5-7-24(8-6-20)17-3-1-16(2-4-17)18(26)9-25-13-21-10-22(14-25)12-23(11-21)15-25/h1-4H,5-15H2/q+1
InChIKey
DZVQAWSRDUETPW-UHFFFAOYSA-N
Compound name
1-[4-[bis(2-chloroethyl)amino]phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.15143 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15871 181.6
[M+Na]+ 421.14065 182.6
[M-H]- 397.14415 174.2
[M+NH4]+ 416.18525 195.1
[M+K]+ 437.11459 173.1
[M+H-H2O]+ 381.14869 173.1
[M+HCOO]- 443.14963 175.0
[M+CH3COO]- 457.16528 185.5
[M+Na-2H]- 419.12610 192.0
[M]+ 398.15088 184.7
[M]- 398.15198 184.7
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.