CID 3077107

133506-56-6

Structural Information

Molecular Formula
C18H18F3N5OS
SMILES
CC1=CC=C(C=C1)NCC(CSC2=NN=NN2C3=CC=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C18H18F3N5OS/c1-12-5-7-14(8-6-12)22-10-16(27)11-28-17-23-24-25-26(17)15-4-2-3-13(9-15)18(19,20)21/h2-9,16,22,27H,10-11H2,1H3
InChIKey
MHCJWJJQLUGENF-UHFFFAOYSA-N
Compound name
1-(4-methylanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1184 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12568 187.5
[M+Na]+ 432.10762 196.2
[M+NH4]+ 427.15222 190.6
[M+K]+ 448.08156 191.4
[M-H]- 408.11112 185.9
[M+Na-2H]- 430.09307 192.8
[M]+ 409.11785 188.3
[M]- 409.11895 188.3
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.