CID 6478790

Schembl7485758

Structural Information

Molecular Formula
C18H17N5O3S2
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C18H17N5O3S2/c19-28(25,26)15-9-6-14(7-10-15)12-20-17-22-23-18(27-17)21-16(24)11-8-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,22)(H2,19,25,26)(H,21,23,24)/b11-8+
InChIKey
NXTSRANSRRZKLF-DHZHZOJOSA-N
Compound name
(E)-3-phenyl-N-[5-[(4-sulfamoylphenyl)methylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

415.07727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08455 193.4
[M+Na]+ 438.06649 200.0
[M-H]- 414.06999 199.8
[M+NH4]+ 433.11109 201.9
[M+K]+ 454.04043 192.0
[M+H-H2O]+ 398.07453 184.5
[M+HCOO]- 460.07547 206.7
[M+CH3COO]- 474.09112 223.0
[M+Na-2H]- 436.05194 196.0
[M]+ 415.07672 194.0
[M]- 415.07782 194.0
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

patents stripe