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

Adduct m/z Predicted CCS (Ų)
[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
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.