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]+ 292.111436 165.9
[M+Na]+ 314.093378 173.3
[M-H]- 290.096884 169.1
[M+NH4]+ 309.137983 180.2
[M+K]+ 330.067318 168.4
[M+H-H2O]+ 274.101420 157.8
[M+HCOO]- 336.102361 182.6
[M+CH3COO]- 350.118011 199.7
[M+Na-2H]- 312.078826 166.2
[M]+ 291.10361142 168.9
[M]- 291.10470858 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.