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]+ 316.129196 171.3
[M+Na]+ 338.111138 177.8
[M-H]- 314.114644 179.0
[M+NH4]+ 333.155743 185.8
[M+K]+ 354.085078 172.3
[M+H-H2O]+ 298.119180 167.8
[M+HCOO]- 360.120121 195.7
[M+CH3COO]- 374.135771 207.9
[M+Na-2H]- 336.096586 172.5
[M]+ 315.12137142 173.0
[M]- 315.12246858 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.