CID 128311

1-ethylisatin-s-n-butylisothiosemicarbazone

Structural Information

Molecular Formula
C15H20N4OS
SMILES
CCCCSC(=N)N=NC1=C(N(C2=CC=CC=C21)CC)O
InChI
InChI=1S/C15H20N4OS/c1-3-5-10-21-15(16)18-17-13-11-8-6-7-9-12(11)19(4-2)14(13)20/h6-9,16,20H,3-5,10H2,1-2H3
InChIKey
XOMIGIIANRIZKR-UHFFFAOYSA-N
Compound name
butyl N-(1-ethyl-2-hydroxyindol-3-yl)iminocarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.13577 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14305 170.4
[M+Na]+ 327.12499 178.8
[M-H]- 303.12849 175.5
[M+NH4]+ 322.16959 188.1
[M+K]+ 343.09893 174.2
[M+H-H2O]+ 287.13303 162.6
[M+HCOO]- 349.13397 192.5
[M+CH3COO]- 363.14962 212.9
[M+Na-2H]- 325.11044 173.2
[M]+ 304.13522 176.2
[M]- 304.13632 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.