CID 135429881

S0b0dn77o5

Structural Information

Molecular Formula
C12H15N3OS
SMILES
CC1(C(=O)NC(=NN1)SCC2=CC=CC=C2)C
InChI
InChI=1S/C12H15N3OS/c1-12(2)10(16)13-11(14-15-12)17-8-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,14,16)
InChIKey
LKCYDITVYNZTTR-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6,6-dimethyl-1,4-dihydro-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09358 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10086 155.6
[M+Na]+ 272.08280 163.7
[M-H]- 248.08630 155.5
[M+NH4]+ 267.12740 170.0
[M+K]+ 288.05674 157.7
[M+H-H2O]+ 232.09084 148.0
[M+HCOO]- 294.09178 166.3
[M+CH3COO]- 308.10743 165.5
[M+Na-2H]- 270.06825 158.7
[M]+ 249.09303 153.0
[M]- 249.09413 153.0
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.