CID 5387552

Nsc624472

Structural Information

Molecular Formula
C23H25N3OS
SMILES
C1C2CC3CC1CC(C2)C3NC(=O)C4=NC(=S)NC(=C4)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C23H25N3OS/c27-22(26-21-17-9-15-8-16(11-17)12-18(21)10-15)20-13-19(24-23(28)25-20)7-6-14-4-2-1-3-5-14/h1-7,13,15-18,21H,8-12H2,(H,26,27)(H,24,25,28)/b7-6+
InChIKey
NMSGLEGFZYMZBB-VOTSOKGWSA-N
Compound name
N-(2-adamantyl)-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.17184 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17912 183.2
[M+Na]+ 414.16106 183.8
[M-H]- 390.16456 179.4
[M+NH4]+ 409.20566 196.1
[M+K]+ 430.13500 177.1
[M+H-H2O]+ 374.16910 174.1
[M+HCOO]- 436.17004 182.1
[M+CH3COO]- 450.18569 187.5
[M+Na-2H]- 412.14651 190.4
[M]+ 391.17129 182.5
[M]- 391.17239 182.5
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.