CID 6478888

Schembl7483851

Structural Information

Molecular Formula
C18H21ClN4OS
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C18H21ClN4OS/c19-15-10-6-5-7-13(15)11-12-16(24)21-18-23-22-17(25-18)20-14-8-3-1-2-4-9-14/h5-7,10-12,14H,1-4,8-9H2,(H,20,22)(H,21,23,24)/b12-11+
InChIKey
CRIGNYJZWATYRM-VAWYXSNFSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

376.11246 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11974 190.5
[M+Na]+ 399.10168 194.2
[M-H]- 375.10518 197.5
[M+NH4]+ 394.14628 201.1
[M+K]+ 415.07562 192.2
[M+H-H2O]+ 359.10972 179.9
[M+HCOO]- 421.11066 200.6
[M+CH3COO]- 435.12631 198.0
[M+Na-2H]- 397.08713 188.3
[M]+ 376.11191 185.9
[M]- 376.11301 185.9
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