CID 157872

82559-06-6

Structural Information

Molecular Formula
C17H23N3O3S
SMILES
CCC(C)(CC)C1=NN=C(S1)NC(=O)C2=C(C=CC=C2OC)OC
InChI
InChI=1S/C17H23N3O3S/c1-6-17(3,7-2)15-19-20-16(24-15)18-14(21)13-11(22-4)9-8-10-12(13)23-5/h8-10H,6-7H2,1-5H3,(H,18,20,21)
InChIKey
NVHSQPUJSSZQRY-UHFFFAOYSA-N
Compound name
2,6-dimethoxy-N-[5-(3-methylpentan-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

349.14603 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15331 184.0
[M+Na]+ 372.13525 191.3
[M-H]- 348.13875 188.7
[M+NH4]+ 367.17985 197.0
[M+K]+ 388.10919 187.9
[M+H-H2O]+ 332.14329 175.8
[M+HCOO]- 394.14423 199.8
[M+CH3COO]- 408.15988 214.0
[M+Na-2H]- 370.12070 183.7
[M]+ 349.14548 191.0
[M]- 349.14658 191.0
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