CID 379483

Nsc664146

Structural Information

Molecular Formula
C20H24N4O2S
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H24N4O2S/c1-23-18(20-9-14-6-15(10-20)8-16(7-14)11-20)21-22-19(23)27-12-13-2-4-17(5-3-13)24(25)26/h2-5,14-16H,6-12H2,1H3
InChIKey
IMNKJHBJYZCQPB-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.162 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16928 177.6
[M+Na]+ 407.15122 178.6
[M-H]- 383.15472 174.8
[M+NH4]+ 402.19582 193.2
[M+K]+ 423.12516 170.8
[M+H-H2O]+ 367.15926 172.1
[M+HCOO]- 429.16020 178.8
[M+CH3COO]- 443.17585 218.9
[M+Na-2H]- 405.13667 186.7
[M]+ 384.16145 179.5
[M]- 384.16255 179.5
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.