CID 367604

Nsc637436

Structural Information

Molecular Formula
C24H21ClN2O3
SMILES
CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)C(C#N)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C24H21ClN2O3/c1-13-8-7-11-17(24(2,3)4)20(13)27-23(30)16(12-26)18-19(25)22(29)15-10-6-5-9-14(15)21(18)28/h5-11,16H,1-4H3,(H,27,30)
InChIKey
PKRKSUCAMNAULJ-UHFFFAOYSA-N
Compound name
N-(2-tert-butyl-6-methylphenyl)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.12408 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13136 209.1
[M+Na]+ 443.11330 219.9
[M-H]- 419.11680 215.2
[M+NH4]+ 438.15790 219.9
[M+K]+ 459.08724 211.5
[M+H-H2O]+ 403.12134 195.8
[M+HCOO]- 465.12228 219.4
[M+CH3COO]- 479.13793 238.5
[M+Na-2H]- 441.09875 207.4
[M]+ 420.12353 207.4
[M]- 420.12463 207.4
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.