CID 477411

A-ibdmt

Structural Information

Molecular Formula
C14H16N4OS
SMILES
CN(C)C(=S)N=NC1=C(N(C2=CC=CC=C21)CC=C)O
InChI
InChI=1S/C14H16N4OS/c1-4-9-18-11-8-6-5-7-10(11)12(13(18)19)15-16-14(20)17(2)3/h4-8,19H,1,9H2,2-3H3
InChIKey
DXFJASUTAOTLKW-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

288.1045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11178 166.5
[M+Na]+ 311.09372 175.7
[M-H]- 287.09722 173.4
[M+NH4]+ 306.13832 185.4
[M+K]+ 327.06766 172.2
[M+H-H2O]+ 271.10176 158.8
[M+HCOO]- 333.10270 189.5
[M+CH3COO]- 347.11835 212.4
[M+Na-2H]- 309.07917 169.0
[M]+ 288.10395 172.6
[M]- 288.10505 172.6
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