CID 6478873

Schembl7487121

Structural Information

Molecular Formula
C22H18N4OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H18N4OS/c27-20(14-13-16-7-2-1-3-8-16)24-22-26-25-21(28-22)23-15-18-11-6-10-17-9-4-5-12-19(17)18/h1-14H,15H2,(H,23,25)(H,24,26,27)/b14-13+
InChIKey
BKKZTNHTBHJGNS-BUHFOSPRSA-N
Compound name
(E)-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

386.12012 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12740 188.7
[M+Na]+ 409.10934 196.6
[M-H]- 385.11284 197.0
[M+NH4]+ 404.15394 200.0
[M+K]+ 425.08328 188.3
[M+H-H2O]+ 369.11738 178.8
[M+HCOO]- 431.11832 207.9
[M+CH3COO]- 445.13397 198.4
[M+Na-2H]- 407.09479 193.1
[M]+ 386.11957 191.1
[M]- 386.12067 191.1
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

No patent data available for this compound.