CID 135409137

Nsc658913

Structural Information

Molecular Formula
C29H44N2O2S
SMILES
CCCCCCCCCCCCCCCCCCNC(=S)/N=C/C1=C(C2=CC=CC=C2C1=O)O
InChI
InChI=1S/C29H44N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-29(34)31-23-26-27(32)24-20-17-18-21-25(24)28(26)33/h17-18,20-21,23,32H,2-16,19,22H2,1H3,(H,30,34)/b31-23+
InChIKey
MTQVWCVIIRJXFV-UQRQXUALSA-N
Compound name
(1E)-1-[(1-hydroxy-3-oxoinden-2-yl)methylidene]-3-octadecylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.31235 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.31963 226.3
[M+Na]+ 507.30157 227.7
[M-H]- 483.30507 228.1
[M+NH4]+ 502.34617 237.0
[M+K]+ 523.27551 219.6
[M+H-H2O]+ 467.30961 217.4
[M+HCOO]- 529.31055 241.3
[M+CH3COO]- 543.32620 245.6
[M+Na-2H]- 505.28702 220.6
[M]+ 484.31180 234.5
[M]- 484.31290 234.5
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.