CID 9636783

3-(2-(oxo(4-toluidino)ac)carbohydrazonoyl)ph 3-cl-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C25H18ClN3O4S
SMILES
CC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC(=CC=C2)OC(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI
InChI=1S/C25H18ClN3O4S/c1-15-9-11-17(12-10-15)28-23(30)24(31)29-27-14-16-5-4-6-18(13-16)33-25(32)22-21(26)19-7-2-3-8-20(19)34-22/h2-14H,1H3,(H,28,30)(H,29,31)/b27-14+
InChIKey
JLANCYNQHWMQJB-MZJWZYIUSA-N
Compound name
[3-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.07065 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.07793 216.9
[M+Na]+ 514.05987 224.0
[M-H]- 490.06337 229.3
[M+NH4]+ 509.10447 227.7
[M+K]+ 530.03381 218.0
[M+H-H2O]+ 474.06791 208.4
[M+HCOO]- 536.06885 234.1
[M+CH3COO]- 550.08450 241.8
[M+Na-2H]- 512.04532 217.5
[M]+ 491.07010 225.2
[M]- 491.07120 225.2
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.