CID 9588868

145865-80-1

Structural Information

Molecular Formula
C14H11N3O4S2
SMILES
COC(=O)C1=C(C=CS1)S(=O)(=O)N/N=C/C2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H11N3O4S2/c1-21-14(18)13-12(6-7-22-13)23(19,20)17-16-9-11-4-2-10(8-15)3-5-11/h2-7,9,17H,1H3/b16-9+
InChIKey
ZKJFOEZXXCOQFT-CXUHLZMHSA-N
Compound name
methyl 3-[[(E)-(4-cyanophenyl)methylideneamino]sulfamoyl]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0191 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.026376 195.7
[M+Na]+ 372.008318 205.6
[M-H]- 348.011824 203.0
[M+NH4]+ 367.052923 209.4
[M+K]+ 387.982258 200.9
[M+H-H2O]+ 332.016360 181.8
[M+HCOO]- 394.017301 208.4
[M+CH3COO]- 408.032951 219.9
[M+Na-2H]- 369.993766 195.8
[M]+ 349.01855142 195.3
[M]- 349.01964858 195.3
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.