CID 6478791

Schembl7483098

Structural Information

Molecular Formula
C15H15ClN4OS
SMILES
C1CC1CNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C15H15ClN4OS/c16-12-4-2-1-3-11(12)7-8-13(21)18-15-20-19-14(22-15)17-9-10-5-6-10/h1-4,7-8,10H,5-6,9H2,(H,17,19)(H,18,20,21)/b8-7+
InChIKey
ZBWPAFBBSPKPHN-BQYQJAHWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(cyclopropylmethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.06552 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07280 169.5
[M+Na]+ 357.05474 178.5
[M-H]- 333.05824 177.0
[M+NH4]+ 352.09934 178.6
[M+K]+ 373.02868 170.6
[M+H-H2O]+ 317.06278 161.6
[M+HCOO]- 379.06372 184.7
[M+CH3COO]- 393.07937 179.7
[M+Na-2H]- 355.04019 170.6
[M]+ 334.06497 174.5
[M]- 334.06607 174.5
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