CID 3053007

Ethanone, 2-((5-butyl-1,3,4-thiadiazol-2-yl)amino)-1-(4-hydroxyphenyl)-

Structural Information

Molecular Formula
C14H17N3O2S
SMILES
CCCCC1=NN=C(S1)NCC(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C14H17N3O2S/c1-2-3-4-13-16-17-14(20-13)15-9-12(19)10-5-7-11(18)8-6-10/h5-8,18H,2-4,9H2,1H3,(H,15,17)
InChIKey
FBCRAUZDZFHYMI-UHFFFAOYSA-N
Compound name
2-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-hydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.10416 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11144 165.9
[M+Na]+ 314.09338 173.3
[M-H]- 290.09688 169.1
[M+NH4]+ 309.13798 180.2
[M+K]+ 330.06732 168.4
[M+H-H2O]+ 274.10142 157.8
[M+HCOO]- 336.10236 182.6
[M+CH3COO]- 350.11801 199.7
[M+Na-2H]- 312.07883 166.2
[M]+ 291.10361 168.9
[M]- 291.10471 168.9
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.