CID 510264

Schembl7482904

Structural Information

Molecular Formula
C17H22N4OS
SMILES
CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)NCC3CCCCC3
InChI
InChI=1S/C17H22N4OS/c1-12-7-9-14(10-8-12)15(22)19-17-21-20-16(23-17)18-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H,19,21,22)
InChIKey
PMVFDEXHICCOMG-UHFFFAOYSA-N
Compound name
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 175.6
[M+Na]+ 353.14065 179.8
[M-H]- 329.14415 182.0
[M+NH4]+ 348.18525 188.1
[M+K]+ 369.11459 174.6
[M+H-H2O]+ 313.14869 166.0
[M+HCOO]- 375.14963 190.9
[M+CH3COO]- 389.16528 184.6
[M+Na-2H]- 351.12610 175.3
[M]+ 330.15088 172.7
[M]- 330.15198 172.7
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