CID 9589003

Brn 4773136

Structural Information

Molecular Formula
C20H23Cl2N7O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)N/N=C/C3=CC=C(C=C3)N(CCCl)CCCl
InChI
InChI=1S/C20H23Cl2N7O3S/c1-27-17-16(18(31)28(2)20(27)32)24-19(25-17)33-12-15(30)26-23-11-13-3-5-14(6-4-13)29(9-7-21)10-8-22/h3-6,11H,7-10,12H2,1-2H3,(H,24,25)(H,26,30)/b23-11+
InChIKey
WLEHSMCLMPSAAT-FOKLQQMPSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.096 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.10328 216.5
[M+Na]+ 534.08522 228.7
[M+NH4]+ 529.12982 220.1
[M+K]+ 550.05916 221.5
[M-H]- 510.08872 218.4
[M+Na-2H]- 532.07067 220.6
[M]+ 511.09545 219.4
[M]- 511.09655 219.4
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.