CID 5388404

Nsc635589

Structural Information

Molecular Formula
C21H29N3S
SMILES
CC1CN2C3=C(CN1C/C=C(\C)/CCC=C(C)C)C=CC=C3NC2=S
InChI
InChI=1S/C21H29N3S/c1-15(2)7-5-8-16(3)11-12-23-14-18-9-6-10-19-20(18)24(13-17(23)4)21(25)22-19/h6-7,9-11,17H,5,8,12-14H2,1-4H3,(H,22,25)/b16-11+
InChIKey
KNAAFAFTKXFVCP-LFIBNONCSA-N
Compound name
10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.20822 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.21550 188.9
[M+Na]+ 378.19744 195.6
[M-H]- 354.20094 189.7
[M+NH4]+ 373.24204 201.9
[M+K]+ 394.17138 191.6
[M+H-H2O]+ 338.20548 181.3
[M+HCOO]- 400.20642 196.7
[M+CH3COO]- 414.22207 196.7
[M+Na-2H]- 376.18289 185.2
[M]+ 355.20767 188.9
[M]- 355.20877 188.9
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.