CID 135705552

Indole-3-carboxaldehyde, 2-(m-aminophenyl)-, 4-(o-methoxyphenyl)-3-thiosemicarbazone

Structural Information

Molecular Formula
C23H21N5OS
SMILES
COC1=CC=CC=C1C2=C3C(=CC=C2)NC(=C3/C=N/NC(=S)N)C4=CC(=CC=C4)N
InChI
InChI=1S/C23H21N5OS/c1-29-20-11-3-2-8-16(20)17-9-5-10-19-21(17)18(13-26-28-23(25)30)22(27-19)14-6-4-7-15(24)12-14/h2-13,27H,24H2,1H3,(H3,25,28,30)/b26-13+
InChIKey
PWFRONWUTGPTBA-LGJNPRDNSA-N
Compound name
[(E)-[2-(3-aminophenyl)-4-(2-methoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14667 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.153946 196.2
[M+Na]+ 438.135888 204.2
[M-H]- 414.139394 205.6
[M+NH4]+ 433.180493 207.2
[M+K]+ 454.109828 195.8
[M+H-H2O]+ 398.143930 187.0
[M+HCOO]- 460.144871 216.9
[M+CH3COO]- 474.160521 205.5
[M+Na-2H]- 436.121336 198.1
[M]+ 415.14612142 196.8
[M]- 415.14721858 196.8
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.