CID 1897601

2-thiotriazone

Structural Information

Molecular Formula
C3H7N3S
SMILES
C1NCNC(=S)N1
InChI
InChI=1S/C3H7N3S/c7-3-5-1-4-2-6-3/h4H,1-2H2,(H2,5,6,7)
InChIKey
HBEQQDRAYMGDPU-UHFFFAOYSA-N
Compound name
1,3,5-triazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

72
Patents

117.03607 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04335 123.1
[M+Na]+ 140.02529 129.5
[M-H]- 116.02879 118.0
[M+NH4]+ 135.06989 139.8
[M+K]+ 155.99923 125.2
[M+H-H2O]+ 100.03333 117.0
[M+HCOO]- 162.03427 131.8
[M+CH3COO]- 176.04992 133.5
[M+Na-2H]- 138.01074 126.2
[M]+ 117.03552 114.0
[M]- 117.03662 114.0
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