CID 431425

Nsc293046

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC(=C3O2)CSC(=N)N
InChI
InChI=1S/C17H14N2O2S/c18-17(19)22-10-12-7-4-8-13-14(20)9-15(21-16(12)13)11-5-2-1-3-6-11/h1-9H,10H2,(H3,18,19)
InChIKey
GMHJYNAZNWGOAK-UHFFFAOYSA-N
Compound name
(4-oxo-2-phenylchromen-8-yl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0776 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 169.4
[M+Na]+ 333.06682 177.8
[M-H]- 309.07032 177.5
[M+NH4]+ 328.11142 183.5
[M+K]+ 349.04076 172.6
[M+H-H2O]+ 293.07486 161.4
[M+HCOO]- 355.07580 187.8
[M+CH3COO]- 369.09145 180.8
[M+Na-2H]- 331.05227 174.1
[M]+ 310.07705 170.7
[M]- 310.07815 170.7
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

No patent data available for this compound.