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 170.9
[M+Na]+ 338.11114 182.3
[M+NH4]+ 333.15574 176.5
[M+K]+ 354.08508 182.6
[M-H]- 314.11464 174.4
[M+Na-2H]- 336.09659 175.8
[M]+ 315.12137 173.1
[M]- 315.12247 173.1
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.