CID 135409054

Nsc657437

Structural Information

Molecular Formula
C13H11N3O4S
SMILES
CC(=O)NNC(=S)/N=C/C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C13H11N3O4S/c1-7(17)15-16-13(21)14-6-9-11(18)8-4-2-3-5-10(8)20-12(9)19/h2-6,18H,1H3,(H,15,17)(H,16,21)/b14-6+
InChIKey
FVPQBTZMRPXWDW-MKMNVTDBSA-N
Compound name
(3E)-1-acetamido-3-[(4-hydroxy-2-oxochromen-3-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04703 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05431 166.3
[M+Na]+ 328.03625 173.9
[M-H]- 304.03975 171.9
[M+NH4]+ 323.08085 180.7
[M+K]+ 344.01019 171.0
[M+H-H2O]+ 288.04429 158.9
[M+HCOO]- 350.04523 185.6
[M+CH3COO]- 364.06088 207.5
[M+Na-2H]- 326.02170 171.1
[M]+ 305.04648 169.4
[M]- 305.04758 169.4
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.