CID 6078967

Nsc359675

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CC1=[N+](ON=C1/C=C/C(=O)O)[O-]
InChI
InChI=1S/C6H6N2O4/c1-4-5(2-3-6(9)10)7-12-8(4)11/h2-3H,1H3,(H,9,10)/b3-2+
InChIKey
DPHGZKKIMSDFPU-NSCUHMNNSA-N
Compound name
(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

170.03276 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04004 132.0
[M+Na]+ 193.02198 141.6
[M-H]- 169.02548 131.9
[M+NH4]+ 188.06658 148.8
[M+K]+ 208.99592 136.1
[M+H-H2O]+ 153.03002 130.9
[M+HCOO]- 215.03096 152.6
[M+CH3COO]- 229.04661 163.6
[M+Na-2H]- 191.00743 139.2
[M]+ 170.03221 131.6
[M]- 170.03331 131.6
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