CID 9611095

4-(2-(anilinocarbothioyl)carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzoate

Structural Information

Molecular Formula
C23H21N3O3S
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NC3=CC=CC=C3)OC
InChI
InChI=1S/C23H21N3O3S/c1-16-8-11-18(12-9-16)22(27)29-20-13-10-17(14-21(20)28-2)15-24-26-23(30)25-19-6-4-3-5-7-19/h3-15H,1-2H3,(H2,25,26,30)/b24-15+
InChIKey
NIGZLYVTLPGDTD-BUVRLJJBSA-N
Compound name
[2-methoxy-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.13037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13765 200.8
[M+Na]+ 442.11959 205.3
[M-H]- 418.12309 211.2
[M+NH4]+ 437.16419 210.5
[M+K]+ 458.09353 199.9
[M+H-H2O]+ 402.12763 189.9
[M+HCOO]- 464.12857 221.7
[M+CH3COO]- 478.14422 232.4
[M+Na-2H]- 440.10504 202.2
[M]+ 419.12982 203.8
[M]- 419.13092 203.8
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.