CID 135599723

Brn 6024516

Structural Information

Molecular Formula
C28H23N7OS
SMILES
CC1=CC=CC=C1N/N=C(\C2=CC=CC=C2)/N=NC(=S)N3C(=NC(=C3O)/C=C/4\C=NC5=CC=CC=C54)C
InChI
InChI=1S/C28H23N7OS/c1-18-10-6-8-14-23(18)31-32-26(20-11-4-3-5-12-20)33-34-28(37)35-19(2)30-25(27(35)36)16-21-17-29-24-15-9-7-13-22(21)24/h3-17,31,36H,1-2H3/b21-16+,32-26+,34-33?
InChIKey
QQBGPBASIGIHQS-VMDSNOKNSA-N
Compound name
5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methyl-N-[(E)-N-(2-methylanilino)-C-phenylcarbonimidoyl]iminoimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.1685 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.17578 221.8
[M+Na]+ 528.15772 229.0
[M-H]- 504.16122 235.6
[M+NH4]+ 523.20232 229.7
[M+K]+ 544.13166 221.3
[M+H-H2O]+ 488.16576 210.7
[M+HCOO]- 550.16670 242.6
[M+CH3COO]- 564.18235 230.0
[M+Na-2H]- 526.14317 221.7
[M]+ 505.16795 225.3
[M]- 505.16905 225.3
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.