CID 2993112

896657-58-2

Structural Information

Molecular Formula
C20H24N4OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)CSC5=NC=NN5
InChI
InChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)
InChIKey
UUKXOVBCMOZQNC-UHFFFAOYSA-N
Compound name
N-[4-(1-adamantyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

368.16708 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17436 173.1
[M+Na]+ 391.15630 174.6
[M-H]- 367.15980 168.7
[M+NH4]+ 386.20090 189.5
[M+K]+ 407.13024 169.7
[M+H-H2O]+ 351.16434 164.4
[M+HCOO]- 413.16528 173.0
[M+CH3COO]- 427.18093 178.6
[M+Na-2H]- 389.14175 181.2
[M]+ 368.16653 174.5
[M]- 368.16763 174.5
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

patents stripe