CID 6450914

Nsc101649

Structural Information

Molecular Formula
C17H10BrNO8
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C(/C3=CC4=C(C=C3Br)OCO4)\C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H10BrNO8/c18-11-4-15-14(25-7-26-15)3-9(11)10(17(20)21)1-8-2-13-16(27-6-24-13)5-12(8)19(22)23/h1-5H,6-7H2,(H,20,21)/b10-1-
InChIKey
QOSHXRLIRSUBGX-LAFDYMOFSA-N
Compound name
(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.95898 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.96626 198.2
[M+Na]+ 457.94820 205.8
[M-H]- 433.95170 210.0
[M+NH4]+ 452.99280 209.3
[M+K]+ 473.92214 196.5
[M+H-H2O]+ 417.95624 203.2
[M+HCOO]- 479.95718 211.8
[M+CH3COO]- 493.97283 213.6
[M+Na-2H]- 455.93365 202.8
[M]+ 434.95843 219.3
[M]- 434.95953 219.3
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.