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 190.2
[M+Na]+ 432.10762 198.5
[M-H]- 408.11112 190.4
[M+NH4]+ 427.15222 196.9
[M+K]+ 448.08156 190.7
[M+H-H2O]+ 392.11566 177.8
[M+HCOO]- 454.11660 199.4
[M+CH3COO]- 468.13225 220.5
[M+Na-2H]- 430.09307 189.8
[M]+ 409.11785 189.2
[M]- 409.11895 189.2
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.