CID 3060546

Brn 0390266

Structural Information

Molecular Formula
C8H13N3S
SMILES
CC1=NC=C(C(=C1N)CS)CN
InChI
InChI=1S/C8H13N3S/c1-5-8(10)7(4-12)6(2-9)3-11-5/h3,12H,2,4,9-10H2,1H3
InChIKey
DGUZVSLTBXWAPJ-UHFFFAOYSA-N
Compound name
[3-amino-5-(aminomethyl)-2-methyl-4-pyridinyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08302 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.090296 137.9
[M+Na]+ 206.072238 147.0
[M-H]- 182.075744 140.0
[M+NH4]+ 201.116843 156.7
[M+K]+ 222.046178 143.0
[M+H-H2O]+ 166.080280 131.4
[M+HCOO]- 228.081221 156.7
[M+CH3COO]- 242.096871 186.7
[M+Na-2H]- 204.057686 139.8
[M]+ 183.08247142 137.6
[M]- 183.08356858 137.6
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.