CID 20618078

68214-08-4

Structural Information

Molecular Formula
C8H10N6OS
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)CSC(=N)N
InChI
InChI=1S/C8H10N6OS/c1-4-2-6(15)14-8(11-4)12-5(13-14)3-16-7(9)10/h2H,3H2,1H3,(H3,9,10)(H,11,12,13)
InChIKey
JSLBFUOIPJOCKI-UHFFFAOYSA-N
Compound name
(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

238.06367 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.07095 149.6
[M+Na]+ 261.05289 161.4
[M-H]- 237.05639 148.9
[M+NH4]+ 256.09749 164.7
[M+K]+ 277.02683 155.7
[M+H-H2O]+ 221.06093 142.4
[M+HCOO]- 283.06187 165.8
[M+CH3COO]- 297.07752 161.3
[M+Na-2H]- 259.03834 153.3
[M]+ 238.06312 150.9
[M]- 238.06422 150.9
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

patents stripe