CID 5913856

Nsc632018

Structural Information

Molecular Formula
C21H34N4O2S
SMILES
CCCCCCC(=O)C/C(=N/NC(=S)N)/C(=O)NC1C2CC3CC(C2)CC1C3
InChI
InChI=1S/C21H34N4O2S/c1-2-3-4-5-6-17(26)12-18(24-25-21(22)28)20(27)23-19-15-8-13-7-14(10-15)11-16(19)9-13/h13-16,19H,2-12H2,1H3,(H,23,27)(H3,22,25,28)/b24-18-
InChIKey
JLFKPJYXSJKGCP-MOHJPFBDSA-N
Compound name
(2Z)-N-(2-adamantyl)-2-(carbamothioylhydrazinylidene)-4-oxodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.24023 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24751 192.5
[M+Na]+ 429.22945 186.8
[M-H]- 405.23295 184.7
[M+NH4]+ 424.27405 207.0
[M+K]+ 445.20339 185.0
[M+H-H2O]+ 389.23749 186.7
[M+HCOO]- 451.23843 193.1
[M+CH3COO]- 465.25408 242.7
[M+Na-2H]- 427.21490 196.4
[M]+ 406.23968 193.4
[M]- 406.24078 193.4
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.