CID 3011987

N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitro-aniline

Structural Information

Molecular Formula
C19H22N4O3S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C19H22N4O3S/c24-23(25)16-3-1-15(2-4-16)20-11-27-18-22-21-17(26-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,20H,5-11H2
InChIKey
SOXVONLALYMVBY-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.14127 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14855 168.5
[M+Na]+ 409.13049 168.4
[M-H]- 385.13399 167.3
[M+NH4]+ 404.17509 183.5
[M+K]+ 425.10443 162.6
[M+H-H2O]+ 369.13853 164.0
[M+HCOO]- 431.13947 171.8
[M+CH3COO]- 445.15512 219.3
[M+Na-2H]- 407.11594 181.0
[M]+ 386.14072 170.9
[M]- 386.14182 170.9
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.