CID 3005566

Nsc363617

Structural Information

Molecular Formula
C11H13N3OS2
SMILES
CN1C(=S)NN(C1=S)CCOC2=CC=CC=C2
InChI
InChI=1S/C11H13N3OS2/c1-13-10(16)12-14(11(13)17)7-8-15-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,16)
InChIKey
AFMFJUBWSKHPLR-UHFFFAOYSA-N
Compound name
4-methyl-1-(2-phenoxyethyl)-1,2,4-triazolidine-3,5-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05002 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05730 155.2
[M+Na]+ 290.03924 167.1
[M-H]- 266.04274 157.7
[M+NH4]+ 285.08384 170.5
[M+K]+ 306.01318 159.8
[M+H-H2O]+ 250.04728 148.5
[M+HCOO]- 312.04822 166.2
[M+CH3COO]- 326.06387 166.9
[M+Na-2H]- 288.02469 154.0
[M]+ 267.04947 158.2
[M]- 267.05057 158.2
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.