CID 477412

A-ibdet

Structural Information

Molecular Formula
C16H20N4OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CC=C)O
InChI
InChI=1S/C16H20N4OS/c1-4-11-20-13-10-8-7-9-12(13)14(15(20)21)17-18-16(22)19(5-2)6-3/h4,7-10,21H,1,5-6,11H2,2-3H3
InChIKey
CNUBKDVABQXBDH-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.13577 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14305 175.4
[M+Na]+ 339.12499 183.7
[M-H]- 315.12849 181.9
[M+NH4]+ 334.16959 193.1
[M+K]+ 355.09893 179.7
[M+H-H2O]+ 299.13303 167.3
[M+HCOO]- 361.13397 197.8
[M+CH3COO]- 375.14962 218.3
[M+Na-2H]- 337.11044 176.9
[M]+ 316.13522 182.2
[M]- 316.13632 182.2
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

patents stripe