CID 9589004

Brn 4770075

Structural Information

Molecular Formula
C18H19Cl2N7OS
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CSC2=NC=NC3=C2NC=N3)N(CCCl)CCCl
InChI
InChI=1S/C18H19Cl2N7OS/c19-5-7-27(8-6-20)14-3-1-13(2-4-14)9-25-26-15(28)10-29-18-16-17(22-11-21-16)23-12-24-18/h1-4,9,11-12H,5-8,10H2,(H,26,28)(H,21,22,23,24)/b25-9+
InChIKey
OULKSDKUJSYCFF-YCPBAFNGSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7H-purin-6-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0749 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.08218 197.1
[M+Na]+ 474.06412 205.0
[M-H]- 450.06762 200.4
[M+NH4]+ 469.10872 205.2
[M+K]+ 490.03806 197.4
[M+H-H2O]+ 434.07216 187.2
[M+HCOO]- 496.07310 205.4
[M+CH3COO]- 510.08875 204.9
[M+Na-2H]- 472.04957 200.4
[M]+ 451.07435 205.2
[M]- 451.07545 205.2
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.