CID 11324736

4-(4-allyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)aniline

Structural Information

Molecular Formula
C18H18N4S
SMILES
C=CCN1C(=NN=C1SCC2=CC=CC=C2)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H18N4S/c1-2-12-22-17(15-8-10-16(19)11-9-15)20-21-18(22)23-13-14-6-4-3-5-7-14/h2-11H,1,12-13,19H2
InChIKey
CPKFKIQPYGZUTH-UHFFFAOYSA-N
Compound name
4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13248 175.5
[M+Na]+ 345.11442 184.9
[M-H]- 321.11792 181.5
[M+NH4]+ 340.15902 187.8
[M+K]+ 361.08836 176.9
[M+H-H2O]+ 305.12246 165.7
[M+HCOO]- 367.12340 192.6
[M+CH3COO]- 381.13905 186.0
[M+Na-2H]- 343.09987 175.7
[M]+ 322.12465 176.9
[M]- 322.12575 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.