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]+ 329.106676 172.6
[M+Na]+ 351.088618 180.4
[M-H]- 327.092124 176.1
[M+NH4]+ 346.133223 182.3
[M+K]+ 367.062558 174.7
[M+H-H2O]+ 311.096660 162.4
[M+HCOO]- 373.097601 186.4
[M+CH3COO]- 387.113251 182.1
[M+Na-2H]- 349.074066 174.3
[M]+ 328.09885142 175.5
[M]- 328.09994858 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.