CID 135599722

Brn 6021742

Structural Information

Molecular Formula
C27H21N7OS
SMILES
CC1=NC(=C(N1C(=S)N=N/C(=N/NC2=CC=CC=C2)/C3=CC=CC=C3)O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C27H21N7OS/c1-18-29-24(16-20-17-28-23-15-9-8-14-22(20)23)26(35)34(18)27(36)33-32-25(19-10-4-2-5-11-19)31-30-21-12-6-3-7-13-21/h2-17,30,35H,1H3/b20-16+,31-25+,33-32?
InChIKey
FZSYJBJEWQRYAP-HQNJFNIISA-N
Compound name
N-[(E)-N-anilino-C-phenylcarbonimidoyl]imino-5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.15283 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.16011 216.0
[M+Na]+ 514.14205 222.9
[M-H]- 490.14555 229.6
[M+NH4]+ 509.18665 224.2
[M+K]+ 530.11599 215.4
[M+H-H2O]+ 474.15009 204.9
[M+HCOO]- 536.15103 237.3
[M+CH3COO]- 550.16668 224.4
[M+Na-2H]- 512.12750 217.2
[M]+ 491.15228 218.8
[M]- 491.15338 218.8
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.