CID 16131483

Nsc668520

Structural Information

Molecular Formula
C14H12N2O3S2
SMILES
CC1=CC(=C(C(=O)O1)C=O)NN(C2=CC=CC=C2)C(=S)S
InChI
InChI=1S/C14H12N2O3S2/c1-9-7-12(11(8-17)13(18)19-9)15-16(14(20)21)10-5-3-2-4-6-10/h2-8,15H,1H3,(H,20,21)
InChIKey
STGSNGNMIJTKDD-UHFFFAOYSA-N
Compound name
[(3-formyl-6-methyl-2-oxopyran-4-yl)amino]-phenylcarbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.02893 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03621 170.5
[M+Na]+ 343.01815 178.4
[M-H]- 319.02165 179.2
[M+NH4]+ 338.06275 184.1
[M+K]+ 358.99209 174.2
[M+H-H2O]+ 303.02619 162.3
[M+HCOO]- 365.02713 185.5
[M+CH3COO]- 379.04278 210.9
[M+Na-2H]- 341.00360 172.1
[M]+ 320.02838 175.1
[M]- 320.02948 175.1
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.