CID 9630375

4-(2-(((2-iodobenzoyl)amino)ac)carbohydrazonoyl)phenyl 2-thiophenecarboxylate

Structural Information

Molecular Formula
C21H16IN3O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CS3)I
InChI
InChI=1S/C21H16IN3O4S/c22-17-5-2-1-4-16(17)20(27)23-13-19(26)25-24-12-14-7-9-15(10-8-14)29-21(28)18-6-3-11-30-18/h1-12H,13H2,(H,23,27)(H,25,26)/b24-12+
InChIKey
LQHAQRSYKZMJDZ-WYMPLXKRSA-N
Compound name
[4-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.9906 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.99788 219.2
[M+Na]+ 555.97982 215.9
[M-H]- 531.98332 222.1
[M+NH4]+ 551.02442 225.2
[M+K]+ 571.95376 217.5
[M+H-H2O]+ 515.98786 205.5
[M+HCOO]- 577.98880 235.2
[M+CH3COO]- 592.00445 235.6
[M+Na-2H]- 553.96527 206.3
[M]+ 532.99005 219.0
[M]- 532.99115 219.0
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.