CID 6858199

4-cyano-n-[5-[2-(4-hydrosulfonylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide

Structural Information

Molecular Formula
C18H15N5O3S2
SMILES
C1=CC(=CC=C1CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N)S(=O)O
InChI
InChI=1S/C18H15N5O3S2/c19-11-13-1-5-14(6-2-13)16(24)21-18-23-22-17(27-18)20-10-9-12-3-7-15(8-4-12)28(25)26/h1-8H,9-10H2,(H,20,22)(H,25,26)(H,21,23,24)
InChIKey
PGDCLNAXDPXKBT-UHFFFAOYSA-N
Compound name
4-[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.06165 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.06893 202.4
[M+Na]+ 436.05087 210.8
[M-H]- 412.05437 206.6
[M+NH4]+ 431.09547 209.8
[M+K]+ 452.02481 203.9
[M+H-H2O]+ 396.05891 187.1
[M+HCOO]- 458.05985 210.4
[M+CH3COO]- 472.07550 208.5
[M+Na-2H]- 434.03632 200.9
[M]+ 413.06110 198.9
[M]- 413.06220 198.9
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.