CID 6478818

Schembl7479133

Structural Information

Molecular Formula
C19H15ClN4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NN=C(S3)NC(=O)/C=C/C4=CC=CC=C4Cl
InChI
InChI=1S/C19H15ClN4O3S/c20-14-4-2-1-3-13(14)6-8-17(25)22-19-24-23-18(28-19)21-10-12-5-7-15-16(9-12)27-11-26-15/h1-9H,10-11H2,(H,21,23)(H,22,24,25)/b8-6+
InChIKey
QXEWLIVUGQKOHP-SOFGYWHQSA-N
Compound name
(E)-N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3-(2-chlorophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

414.05533 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.06261 195.8
[M+Na]+ 437.04455 204.3
[M-H]- 413.04805 205.9
[M+NH4]+ 432.08915 206.3
[M+K]+ 453.01849 199.9
[M+H-H2O]+ 397.05259 188.4
[M+HCOO]- 459.05353 208.2
[M+CH3COO]- 473.06918 205.7
[M+Na-2H]- 435.03000 196.3
[M]+ 414.05478 202.0
[M]- 414.05588 202.0
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