CID 20977360

4-isopropyl-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-5-nitro-3-pyridinecarboxylate

Structural Information

Molecular Formula
C17H18N4O5
SMILES
CC1=C(C(C(=C(N1C2=CC=CC3=NON=C32)C)[N+](=O)[O-])C(C)C)C(=O)O
InChI
InChI=1S/C17H18N4O5/c1-8(2)13-14(17(22)23)9(3)20(10(4)16(13)21(24)25)12-7-5-6-11-15(12)19-26-18-11/h5-8,13H,1-4H3,(H,22,23)
InChIKey
HAMGKJWXUMXVJV-UHFFFAOYSA-N
Compound name
1-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-4-propan-2-yl-4H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

9
Patents

358.12772 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13500 182.0
[M+Na]+ 381.11694 190.5
[M-H]- 357.12044 186.8
[M+NH4]+ 376.16154 190.9
[M+K]+ 397.09088 183.7
[M+H-H2O]+ 341.12498 177.7
[M+HCOO]- 403.12592 199.0
[M+CH3COO]- 417.14157 210.2
[M+Na-2H]- 379.10239 185.2
[M]+ 358.12717 184.9
[M]- 358.12827 184.9
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