CID 94898

2-methylthioadenine

Structural Information

Molecular Formula
C6H7N5S
SMILES
CSC1=NC(=C2C(=N1)N=CN2)N
InChI
InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)
InChIKey
FXGXEFXCWDTSQK-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

5293
Patents

181.04222 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.049496 133.7
[M+Na]+ 204.031438 146.5
[M-H]- 180.034944 132.8
[M+NH4]+ 199.076043 151.5
[M+K]+ 220.005378 141.7
[M+H-H2O]+ 164.039480 126.9
[M+HCOO]- 226.040421 150.2
[M+CH3COO]- 240.056071 146.8
[M+Na-2H]- 202.016886 139.3
[M]+ 181.04167142 135.4
[M]- 181.04276858 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe