CID 3077109

1-[(1-allyl-1h-tetraazol-5-yl)sulfanyl]-3-phenoxy-2-propanol

Structural Information

Molecular Formula
C13H16N4O2S
SMILES
C=CCN1C(=NN=N1)SCC(COC2=CC=CC=C2)O
InChI
InChI=1S/C13H16N4O2S/c1-2-8-17-13(14-15-16-17)20-10-11(18)9-19-12-6-4-3-5-7-12/h2-7,11,18H,1,8-10H2
InChIKey
WAHYTRGCVSDLIG-UHFFFAOYSA-N
Compound name
1-phenoxy-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

292.0994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.106676 165.3
[M+Na]+ 315.088618 173.3
[M-H]- 291.092124 165.6
[M+NH4]+ 310.133223 177.0
[M+K]+ 331.062558 168.5
[M+H-H2O]+ 275.096660 156.1
[M+HCOO]- 337.097601 178.8
[M+CH3COO]- 351.113251 196.3
[M+Na-2H]- 313.074066 165.9
[M]+ 292.09885142 169.2
[M]- 292.09994858 169.2
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.