CID 70497

1005-39-6

Structural Information

Molecular Formula
C5H8N4S
SMILES
CSC1=NC(=CC(=N1)N)N
InChI
InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
InChIKey
AHAIUNAIAHSWPG-UHFFFAOYSA-N
Compound name
2-methylsulfanylpyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

102
Patents

156.04697 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.05425 128.9
[M+Na]+ 179.03619 138.6
[M-H]- 155.03969 129.9
[M+NH4]+ 174.08079 147.3
[M+K]+ 195.01013 135.1
[M+H-H2O]+ 139.04423 122.1
[M+HCOO]- 201.04517 147.6
[M+CH3COO]- 215.06082 179.2
[M+Na-2H]- 177.02164 133.2
[M]+ 156.04642 127.7
[M]- 156.04752 127.7
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