CID 392089

Nsc691900

Structural Information

Molecular Formula
C14H12N2OS2
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)CSC(=N)N
InChI
InChI=1S/C14H12N2OS2/c15-14(16)18-8-9-5-6-11-13(7-9)19-12-4-2-1-3-10(12)17-11/h1-7H,8H2,(H3,15,16)
InChIKey
UHWCCXMASWSWKZ-UHFFFAOYSA-N
Compound name
phenoxathiin-2-ylmethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0391 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04638 155.1
[M+Na]+ 311.02832 162.7
[M-H]- 287.03182 159.6
[M+NH4]+ 306.07292 171.4
[M+K]+ 327.00226 157.3
[M+H-H2O]+ 271.03636 149.0
[M+HCOO]- 333.03730 165.6
[M+CH3COO]- 347.05295 165.9
[M+Na-2H]- 309.01377 161.2
[M]+ 288.03855 155.4
[M]- 288.03965 155.4
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.