CID 3062053

80166-45-6

Structural Information

Molecular Formula
C21H21N3O4
SMILES
CC(C)(C#C)NCC(=O)N(C)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H21N3O4/c1-5-21(2,3)22-14-19(25)23(4)18-12-11-16(24(27)28)13-17(18)20(26)15-9-7-6-8-10-15/h1,6-13,22H,14H2,2-4H3
InChIKey
KQDJXMQDPDKQOV-UHFFFAOYSA-N
Compound name
N-(2-benzoyl-4-nitrophenyl)-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

379.1532 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 201.8
[M+Na]+ 402.14242 206.6
[M-H]- 378.14592 206.0
[M+NH4]+ 397.18702 210.2
[M+K]+ 418.11636 198.8
[M+H-H2O]+ 362.15046 190.8
[M+HCOO]- 424.15140 217.9
[M+CH3COO]- 438.16705 225.3
[M+Na-2H]- 400.12787 202.4
[M]+ 379.15265 195.2
[M]- 379.15375 195.2
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

patents stripe