CID 135409088

Nsc657700

Structural Information

Molecular Formula
C14H13N3O5S2
SMILES
CC1=CC(=C(C(=O)O1)/C=N/C(=S)NC2=CC=C(C=C2)S(=O)(=O)N)O
InChI
InChI=1S/C14H13N3O5S2/c1-8-6-12(18)11(13(19)22-8)7-16-14(23)17-9-2-4-10(5-3-9)24(15,20)21/h2-7,18H,1H3,(H,17,23)(H2,15,20,21)/b16-7+
InChIKey
LAJPNUWCFKHTKY-FRKPEAEDSA-N
Compound name
(1E)-1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.02966 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.03694 182.2
[M+Na]+ 390.01888 189.8
[M-H]- 366.02238 188.9
[M+NH4]+ 385.06348 192.4
[M+K]+ 405.99282 184.3
[M+H-H2O]+ 350.02692 173.8
[M+HCOO]- 412.02786 196.0
[M+CH3COO]- 426.04351 216.3
[M+Na-2H]- 388.00433 185.1
[M]+ 367.02911 184.7
[M]- 367.03021 184.7
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.