CID 6478836

Schembl7482845

Structural Information

Molecular Formula
C19H16N4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C19H16N4O3S/c24-17(9-7-13-4-2-1-3-5-13)21-19-23-22-18(27-19)20-11-14-6-8-15-16(10-14)26-12-25-15/h1-10H,11-12H2,(H,20,22)(H,21,23,24)/b9-7+
InChIKey
SAOBZZZDHIPBMD-VQHVLOKHSA-N
Compound name
(E)-N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.0943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10158 185.7
[M+Na]+ 403.08352 192.9
[M-H]- 379.08702 195.7
[M+NH4]+ 398.12812 196.4
[M+K]+ 419.05746 189.7
[M+H-H2O]+ 363.09156 177.8
[M+HCOO]- 425.09250 203.0
[M+CH3COO]- 439.10815 195.9
[M+Na-2H]- 401.06897 187.6
[M]+ 380.09375 189.4
[M]- 380.09485 189.4
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

patents stripe