CID 6478869

Schembl7487714

Structural Information

Molecular Formula
C16H19ClN4OS
SMILES
CC(C)(C)CNC1=NN=C(S1)NC(=O)/C=C/C2=CC=CC=C2Cl
InChI
InChI=1S/C16H19ClN4OS/c1-16(2,3)10-18-14-20-21-15(23-14)19-13(22)9-8-11-6-4-5-7-12(11)17/h4-9H,10H2,1-3H3,(H,18,20)(H,19,21,22)/b9-8+
InChIKey
UNKIWYCRUAQROD-CMDGGOBGSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(2,2-dimethylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

350.0968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10408 184.0
[M+Na]+ 373.08602 191.5
[M-H]- 349.08952 188.4
[M+NH4]+ 368.13062 197.4
[M+K]+ 389.05996 184.8
[M+H-H2O]+ 333.09406 176.1
[M+HCOO]- 395.09500 196.2
[M+CH3COO]- 409.11065 212.2
[M+Na-2H]- 371.07147 184.5
[M]+ 350.09625 187.8
[M]- 350.09735 187.8
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