CID 13825421

204125-02-0

Structural Information

Molecular Formula
C17H19N5O8
SMILES
CC(C)(C)OC(=O)NC(CC1=CN=CN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-11-8-18-9-20(11)13-5-4-10(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)
InChIKey
AHBPKGJUEPOXHK-UHFFFAOYSA-N
Compound name
3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.12335 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13063 195.5
[M+Na]+ 444.11257 201.8
[M+NH4]+ 439.15717 204.8
[M+K]+ 460.08651 210.3
[M-H]- 420.11607 193.4
[M+Na-2H]- 442.09802 193.3
[M]+ 421.12280 198.2
[M]- 421.12390 198.2
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

No patent data available for this compound.