CID 11970581

71486-55-0

Structural Information

Molecular Formula
C11H11N3O2S2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=NNC(=S)S2
InChI
InChI=1S/C11H11N3O2S2/c1-2-16-9(15)7-3-5-8(6-4-7)12-10-13-14-11(17)18-10/h3-6H,2H2,1H3,(H,12,13)(H,14,17)
InChIKey
NCWWKHAQSXNADA-UHFFFAOYSA-N
Compound name
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.02927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.03655 158.6
[M+Na]+ 304.01849 168.0
[M-H]- 280.02199 162.0
[M+NH4]+ 299.06309 173.7
[M+K]+ 319.99243 161.6
[M+H-H2O]+ 264.02653 151.7
[M+HCOO]- 326.02747 170.9
[M+CH3COO]- 340.04312 194.0
[M+Na-2H]- 302.00394 158.5
[M]+ 281.02872 160.7
[M]- 281.02982 160.7
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.