CID 3077102

1-((4-methylphenyl)amino)-3-((1-phenyl-1h-tetrazol-5-yl)thio)-2-propanol

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 176.9
[M+Na]+ 364.12026 184.5
[M-H]- 340.12376 180.7
[M+NH4]+ 359.16486 186.2
[M+K]+ 380.09420 177.8
[M+H-H2O]+ 324.12830 166.7
[M+HCOO]- 386.12924 191.3
[M+CH3COO]- 400.14489 186.1
[M+Na-2H]- 362.10571 178.4
[M]+ 341.13049 178.7
[M]- 341.13159 178.7
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.