CID 509790

Schembl7483625

Structural Information

Molecular Formula
C17H22N4OS
SMILES
CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)NC3CCCCCC3
InChI
InChI=1S/C17H22N4OS/c1-12-8-10-13(11-9-12)15(22)19-17-21-20-16(23-17)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3,(H,18,20)(H,19,21,22)
InChIKey
KTYIOGHFIYVUMJ-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

330.15143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15871 179.8
[M+Na]+ 353.14065 182.2
[M-H]- 329.14415 187.2
[M+NH4]+ 348.18525 191.2
[M+K]+ 369.11459 182.2
[M+H-H2O]+ 313.14869 169.5
[M+HCOO]- 375.14963 194.3
[M+CH3COO]- 389.16528 188.0
[M+Na-2H]- 351.12610 178.4
[M]+ 330.15088 173.6
[M]- 330.15198 173.6
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

patents stripe