CID 3303914

866156-50-5

Structural Information

Molecular Formula
C16H17N3O4
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C)C(=O)C(=O)N(C)C
InChI
InChI=1S/C16H17N3O4/c1-10-9-14(15(20)16(21)17(3)4)11(2)18(10)12-5-7-13(8-6-12)19(22)23/h5-9H,1-4H3
InChIKey
RCHJQSCBZLZYTN-UHFFFAOYSA-N
Compound name
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

315.12192 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12920 171.3
[M+Na]+ 338.11114 177.8
[M-H]- 314.11464 179.0
[M+NH4]+ 333.15574 185.8
[M+K]+ 354.08508 172.3
[M+H-H2O]+ 298.11918 167.8
[M+HCOO]- 360.12012 195.7
[M+CH3COO]- 374.13577 207.9
[M+Na-2H]- 336.09659 172.5
[M]+ 315.12137 173.0
[M]- 315.12247 173.0
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.