CID 9588902

152449-64-4

Structural Information

Molecular Formula
C24H21ClN6O2S
SMILES
COC1=CC=C(C=C1)N=N/C(=N\N2C(=O)C(SC2=N)CNC3=CC=C(C=C3)Cl)/C4=CC=CC=C4
InChI
InChI=1S/C24H21ClN6O2S/c1-33-20-13-11-19(12-14-20)28-29-22(16-5-3-2-4-6-16)30-31-23(32)21(34-24(31)26)15-27-18-9-7-17(25)8-10-18/h2-14,21,26-27H,15H2,1H3/b26-24?,29-28?,30-22-
InChIKey
VTAQHSOADNTUPS-ADKIWFLCSA-N
Compound name
N'-[5-[(4-chloroanilino)methyl]-2-imino-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)iminobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.11353 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.12081 218.0
[M+Na]+ 515.10275 223.7
[M-H]- 491.10625 232.9
[M+NH4]+ 510.14735 226.9
[M+K]+ 531.07669 216.8
[M+H-H2O]+ 475.11079 206.5
[M+HCOO]- 537.11173 238.0
[M+CH3COO]- 551.12738 251.9
[M+Na-2H]- 513.08820 218.8
[M]+ 492.11298 221.9
[M]- 492.11408 221.9
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.