CID 136169641

Chembl515033

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H13ClN4OS/c1-9-2-7-13-12(8-9)14(15(22)19-13)20-21-16(23)18-11-5-3-10(17)4-6-11/h2-8,19,22H,1H3,(H,18,23)
InChIKey
XALBBHPWEIBNSP-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.04987 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 177.4
[M+Na]+ 367.03909 187.9
[M-H]- 343.04259 185.0
[M+NH4]+ 362.08369 193.5
[M+K]+ 383.01303 180.3
[M+H-H2O]+ 327.04713 170.5
[M+HCOO]- 389.04807 194.7
[M+CH3COO]- 403.06372 189.0
[M+Na-2H]- 365.02454 180.7
[M]+ 344.04932 182.2
[M]- 344.05042 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

literature stripe

Patent stripe

No patent data available for this compound.