CID 386901

Nsc679801

Structural Information

Molecular Formula
C13H9N5S
SMILES
C1=CC=C(C(=C1)CSC2=NC=NC3=C2NC=N3)C#N
InChI
InChI=1S/C13H9N5S/c14-5-9-3-1-2-4-10(9)6-19-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,6H2,(H,15,16,17,18)
InChIKey
BQDAOERSVJMNCY-UHFFFAOYSA-N
Compound name
2-(7H-purin-6-ylsulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06514 160.1
[M+Na]+ 290.04708 173.2
[M-H]- 266.05058 160.3
[M+NH4]+ 285.09168 172.3
[M+K]+ 306.02102 165.5
[M+H-H2O]+ 250.05512 144.4
[M+HCOO]- 312.05606 171.6
[M+CH3COO]- 326.07171 169.7
[M+Na-2H]- 288.03253 164.0
[M]+ 267.05731 157.3
[M]- 267.05841 157.3
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.