CID 3067445

Brn 5107291

Structural Information

Molecular Formula
C18H17N3OS
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC=C)C3=CC=CC=C3O
InChI
InChI=1S/C18H17N3OS/c1-3-12-23-18-20-19-17(14-9-5-7-11-16(14)22)21(18)15-10-6-4-8-13(15)2/h3-11,22H,1,12H2,2H3
InChIKey
UTZVKEOFKXACHC-UHFFFAOYSA-N
Compound name
2-[4-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.10922 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11650 175.8
[M+Na]+ 346.09844 186.3
[M-H]- 322.10194 181.4
[M+NH4]+ 341.14304 188.2
[M+K]+ 362.07238 178.6
[M+H-H2O]+ 306.10648 166.7
[M+HCOO]- 368.10742 191.2
[M+CH3COO]- 382.12307 186.6
[M+Na-2H]- 344.08389 175.1
[M]+ 323.10867 178.8
[M]- 323.10977 178.8
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.