CID 124028

A-ibdat

Structural Information

Molecular Formula

C₁₈H₂₀N₄OS

SMILES

C=CCN1C2=CC=CC=C2C(=C1O)N=NC(=S)N(CC=C)CC=C

InChI

InChI=1S/C18H20N4OS/c1-4-11-21(12-5-2)18(24)20-19-16-14-9-7-8-10-15(14)22(13-6-3)17(16)23/h4-10,23H,1-3,11-13H2

InChIKey

OMMRFGWXNJMHPY-UHFFFAOYSA-N

Compound name

3-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-1,1-bis(prop-2-enyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 340.13577 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.14305	182.7
[M+Na]+	363.12499	190.6
[M-H]-	339.12849	188.8
[M+NH4]+	358.16959	199.2
[M+K]+	379.09893	185.0
[M+H-H2O]+	323.13303	174.4
[M+HCOO]-	385.13397	204.7
[M+CH3COO]-	399.14962	222.7
[M+Na-2H]-	361.11044	183.2
[M]+	340.13522	188.7
[M]-	340.13632	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe