CID 509777

Schembl7486592

Structural Information

Molecular Formula
C17H22N4O2S
SMILES
COC1=CC=CC=C1C(=O)NC2=NN=C(S2)NC3CCCCCC3
InChI
InChI=1S/C17H22N4O2S/c1-23-14-11-7-6-10-13(14)15(22)19-17-21-20-16(24-17)18-12-8-4-2-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,18,20)(H,19,21,22)
InChIKey
YSZLTYIAIKKNBN-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

346.14636 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15364 182.5
[M+Na]+ 369.13558 184.6
[M-H]- 345.13908 189.8
[M+NH4]+ 364.18018 193.1
[M+K]+ 385.10952 185.3
[M+H-H2O]+ 329.14362 172.1
[M+HCOO]- 391.14456 197.1
[M+CH3COO]- 405.16021 190.5
[M+Na-2H]- 367.12103 181.3
[M]+ 346.14581 177.6
[M]- 346.14691 177.6
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.