CID 366175

Nsc634502

Structural Information

Molecular Formula
C21H15ClN2O3
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C(C#N)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C21H15ClN2O3/c1-11-6-5-7-12(2)18(11)24-21(27)15(10-23)16-17(22)20(26)14-9-4-3-8-13(14)19(16)25/h3-9,15H,1-2H3,(H,24,27)
InChIKey
GMGMKZMQQOCXPX-UHFFFAOYSA-N
Compound name
2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyano-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.07712 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08440 194.1
[M+Na]+ 401.06634 205.9
[M-H]- 377.06984 200.4
[M+NH4]+ 396.11094 206.4
[M+K]+ 417.04028 197.2
[M+H-H2O]+ 361.07438 180.8
[M+HCOO]- 423.07532 206.8
[M+CH3COO]- 437.09097 230.9
[M+Na-2H]- 399.05179 193.2
[M]+ 378.07657 192.1
[M]- 378.07767 192.1
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.