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 190.3
[M+Na]+ 444.11257 191.6
[M-H]- 420.11607 193.8
[M+NH4]+ 439.15717 205.0
[M+K]+ 460.08651 182.7
[M+H-H2O]+ 404.12061 190.3
[M+HCOO]- 466.12155 209.7
[M+CH3COO]- 480.13720 211.3
[M+Na-2H]- 442.09802 197.3
[M]+ 421.12280 188.1
[M]- 421.12390 188.1
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.