CID 510248

Schembl7487332

Structural Information

Molecular Formula
C20H22N4O2S
SMILES
COC1=CC=CC=C1C(=O)NC2=NN=C(S2)NCCCCC3=CC=CC=C3
InChI
InChI=1S/C20H22N4O2S/c1-26-17-13-6-5-12-16(17)18(25)22-20-24-23-19(27-20)21-14-8-7-11-15-9-3-2-4-10-15/h2-6,9-10,12-13H,7-8,11,14H2,1H3,(H,21,23)(H,22,24,25)
InChIKey
CSQRYEOATKHCSU-UHFFFAOYSA-N
Compound name
2-methoxy-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

382.14636 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15364 188.5
[M+Na]+ 405.13558 194.1
[M-H]- 381.13908 195.6
[M+NH4]+ 400.18018 198.9
[M+K]+ 421.10952 188.1
[M+H-H2O]+ 365.14362 178.1
[M+HCOO]- 427.14456 207.2
[M+CH3COO]- 441.16021 220.1
[M+Na-2H]- 403.12103 189.8
[M]+ 382.14581 192.0
[M]- 382.14691 192.0
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