CID 3002275

1-[4-(4-methoxybenzoylamino)benzoyl]-4-(4-methylphenyl)thiosemicarbazide

Structural Information

Molecular Formula
C23H22N4O3S
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H22N4O3S/c1-15-3-9-19(10-4-15)25-23(31)27-26-22(29)17-5-11-18(12-6-17)24-21(28)16-7-13-20(30-2)14-8-16/h3-14H,1-2H3,(H,24,28)(H,26,29)(H2,25,27,31)
InChIKey
KNBWRPYHQXSIKF-UHFFFAOYSA-N
Compound name
4-methoxy-N-[4-[[(4-methylphenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.14127 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14855 202.8
[M+Na]+ 457.13049 205.7
[M-H]- 433.13399 211.8
[M+NH4]+ 452.17509 210.8
[M+K]+ 473.10443 200.4
[M+H-H2O]+ 417.13853 192.3
[M+HCOO]- 479.13947 222.2
[M+CH3COO]- 493.15512 235.9
[M+Na-2H]- 455.11594 204.0
[M]+ 434.14072 202.8
[M]- 434.14182 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.