CID 509459

Schembl7490313

Structural Information

Molecular Formula
C22H25ClN4OS
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)CCCCCl)C3=CC=CC=C3
InChI
InChI=1S/C22H25ClN4OS/c23-15-8-7-13-20(28)25-22-27-26-21(29-22)24-16-14-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,24,26)(H,25,27,28)
InChIKey
PFMYRKHCRGPXRU-UHFFFAOYSA-N
Compound name
5-chloro-N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

428.14377 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15105 199.9
[M+Na]+ 451.13299 204.2
[M-H]- 427.13649 206.2
[M+NH4]+ 446.17759 209.1
[M+K]+ 467.10693 196.5
[M+H-H2O]+ 411.14103 189.8
[M+HCOO]- 473.14197 212.1
[M+CH3COO]- 487.15762 226.9
[M+Na-2H]- 449.11844 199.4
[M]+ 428.14322 204.0
[M]- 428.14432 204.0
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