CID 379711

Nsc664686

Structural Information

Molecular Formula
C24H24ClN3O3
SMILES
C1C2CC3CC1CC(C2)(C3)N4C(ON=C4C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)[N+](=O)[O-]
InChI
InChI=1S/C24H24ClN3O3/c25-20-7-6-19(11-21(20)28(29)30)23-27(22(26-31-23)18-4-2-1-3-5-18)24-12-15-8-16(13-24)10-17(9-15)14-24/h1-7,11,15-17,23H,8-10,12-14H2
InChIKey
MATVFXPTQKSTKC-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-5-(4-chloro-3-nitrophenyl)-3-phenyl-5H-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1506 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.15788 189.3
[M+Na]+ 460.13982 189.7
[M-H]- 436.14332 191.0
[M+NH4]+ 455.18442 202.1
[M+K]+ 476.11376 181.4
[M+H-H2O]+ 420.14786 181.2
[M+HCOO]- 482.14880 189.1
[M+CH3COO]- 496.16445 194.2
[M+Na-2H]- 458.12527 196.4
[M]+ 437.15005 189.6
[M]- 437.15115 189.6
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.