CID 3000880

Nsc659618

Structural Information

Molecular Formula
C16H16N6O4S2
SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)N/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C16H16N6O4S2/c1-9-10(2)21-26-15(9)22-28(24,25)13-5-3-12(4-6-13)20-16(27)19-8-11(7-17)14(18)23/h3-6,8,22H,1-2H3,(H2,18,23)(H2,19,20,27)/b11-8+
InChIKey
BLSPGRPQDXCUPU-DHZHZOJOSA-N
Compound name
(E)-2-cyano-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamothioylamino]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06744 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07472 213.3
[M+Na]+ 443.05666 219.4
[M-H]- 419.06016 217.2
[M+NH4]+ 438.10126 220.0
[M+K]+ 459.03060 215.9
[M+H-H2O]+ 403.06470 198.1
[M+HCOO]- 465.06564 221.1
[M+CH3COO]- 479.08129 236.3
[M+Na-2H]- 441.04211 211.3
[M]+ 420.06689 208.4
[M]- 420.06799 208.4
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.