CID 135409064

Nsc657461

Structural Information

Molecular Formula
C19H24N2O3S
SMILES
CCCCCCCCNC(=S)/N=C/C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C19H24N2O3S/c1-2-3-4-5-6-9-12-20-19(25)21-13-15-17(22)14-10-7-8-11-16(14)24-18(15)23/h7-8,10-11,13,22H,2-6,9,12H2,1H3,(H,20,25)/b21-13+
InChIKey
PSDGCDZXUQSNQJ-FYJGNVAPSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.15076 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15804 186.0
[M+Na]+ 383.13998 191.9
[M-H]- 359.14348 190.4
[M+NH4]+ 378.18458 198.7
[M+K]+ 399.11392 187.2
[M+H-H2O]+ 343.14802 177.9
[M+HCOO]- 405.14896 203.1
[M+CH3COO]- 419.16461 218.8
[M+Na-2H]- 381.12543 188.2
[M]+ 360.15021 191.9
[M]- 360.15131 191.9
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.