CID 135705554

Brn 0454951

Structural Information

Molecular Formula
C23H21N5S
SMILES
CC1=CC=C(C=C1)C2=C3C(=CC=C2)NC(=C3/C=N/NC(=S)N)C4=CC(=CC=C4)N
InChI
InChI=1S/C23H21N5S/c1-14-8-10-15(11-9-14)18-6-3-7-20-21(18)19(13-26-28-23(25)29)22(27-20)16-4-2-5-17(24)12-16/h2-13,27H,24H2,1H3,(H3,25,28,29)/b26-13+
InChIKey
OMPFEVCXDVQCPT-LGJNPRDNSA-N
Compound name
[(E)-[2-(3-aminophenyl)-4-(4-methylphenyl)-1H-indol-3-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.15176 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15904 193.3
[M+Na]+ 422.14098 201.7
[M-H]- 398.14448 202.7
[M+NH4]+ 417.18558 205.1
[M+K]+ 438.11492 192.5
[M+H-H2O]+ 382.14902 184.3
[M+HCOO]- 444.14996 213.8
[M+CH3COO]- 458.16561 202.8
[M+Na-2H]- 420.12643 194.9
[M]+ 399.15121 192.6
[M]- 399.15231 192.6
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

No patent data available for this compound.