CID 364158

Nsc629830

Structural Information

Molecular Formula
C14H11N3O2S3
SMILES
CC1=C(S(=O)(=O)N(C(=C1SC#N)C)C2=CC=CC=C2)SC#N
InChI
InChI=1S/C14H11N3O2S3/c1-10-13(20-8-15)11(2)17(12-6-4-3-5-7-12)22(18,19)14(10)21-9-16/h3-7H,1-2H3
InChIKey
GXCAAQHHFMUJKS-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-1,1-dioxo-2-phenyl-4-thiocyanatothiazin-6-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.00134 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00862 191.9
[M+Na]+ 371.99056 204.1
[M-H]- 347.99406 197.5
[M+NH4]+ 367.03516 202.1
[M+K]+ 387.96450 198.5
[M+H-H2O]+ 331.99860 177.7
[M+HCOO]- 393.99954 192.1
[M+CH3COO]- 408.01519 197.4
[M+Na-2H]- 369.97601 190.1
[M]+ 349.00079 186.9
[M]- 349.00189 186.9
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

No patent data available for this compound.