CID 3077108

133506-57-7

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(COC3=CC=CC=C3)O
InChI
InChI=1S/C16H16N4O2S/c21-14(11-22-15-9-5-2-6-10-15)12-23-16-17-18-19-20(16)13-7-3-1-4-8-13/h1-10,14,21H,11-12H2
InChIKey
SQJDUZFJPBJXGL-UHFFFAOYSA-N
Compound name
1-phenoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.0994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 172.6
[M+Na]+ 351.08862 180.4
[M-H]- 327.09212 176.1
[M+NH4]+ 346.13322 182.3
[M+K]+ 367.06256 174.7
[M+H-H2O]+ 311.09666 162.4
[M+HCOO]- 373.09760 186.4
[M+CH3COO]- 387.11325 182.1
[M+Na-2H]- 349.07407 174.3
[M]+ 328.09885 175.5
[M]- 328.09995 175.5
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.