CID 772848

1h-indole-2,3-dione 3-[n-(3-methylphenyl)thiosemicarbazone]

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CC1=CC(=CC=C1)NC(=S)N=NC2=C(NC3=CC=CC=C32)O
InChI
InChI=1S/C16H14N4OS/c1-10-5-4-6-11(9-10)17-16(22)20-19-14-12-7-2-3-8-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)
InChIKey
HIEKGGIFSRYTJJ-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

310.08884 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 168.5
[M+Na]+ 333.07806 177.6
[M-H]- 309.08156 175.9
[M+NH4]+ 328.12266 184.8
[M+K]+ 349.05200 171.4
[M+H-H2O]+ 293.08610 160.6
[M+HCOO]- 355.08704 190.5
[M+CH3COO]- 369.10269 180.3
[M+Na-2H]- 331.06351 173.3
[M]+ 310.08829 170.7
[M]- 310.08939 170.7
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.