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 216.0
[M+Na]+ 534.08522 225.8
[M-H]- 510.08872 220.5
[M+NH4]+ 529.12982 222.4
[M+K]+ 550.05916 218.3
[M+H-H2O]+ 494.09326 206.8
[M+HCOO]- 556.09420 224.0
[M+CH3COO]- 570.10985 246.6
[M+Na-2H]- 532.07067 215.6
[M]+ 511.09545 227.4
[M]- 511.09655 227.4
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.