CID 3077102

133506-51-1

Structural Information

Molecular Formula
C17H19N5OS
SMILES
CC1=CC=C(C=C1)NCC(CSC2=NN=NN2C3=CC=CC=C3)O
InChI
InChI=1S/C17H19N5OS/c1-13-7-9-14(10-8-13)18-11-16(23)12-24-17-19-20-21-22(17)15-5-3-2-4-6-15/h2-10,16,18,23H,11-12H2,1H3
InChIKey
AGAZEHHHGBATRB-UHFFFAOYSA-N
Compound name
1-(4-methylanilino)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.13104 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13832 177.5
[M+Na]+ 364.12026 190.5
[M+NH4]+ 359.16486 183.9
[M+K]+ 380.09420 183.5
[M-H]- 340.12376 181.4
[M+Na-2H]- 362.10571 186.1
[M]+ 341.13049 180.8
[M]- 341.13159 180.8
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.