CID 135624029

Sr 4466

Structural Information

Molecular Formula
C10H10N4O3
SMILES
C=CCOC1=CC2=C(C=C1)[N+](=C(N=[N+]2[O-])N)[O-]
InChI
InChI=1S/C10H10N4O3/c1-2-5-17-7-3-4-8-9(6-7)14(16)12-10(11)13(8)15/h2-4,6H,1,5H2,(H2,11,12)
InChIKey
IUPORFAQZFESQW-UHFFFAOYSA-N
Compound name
1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

234.07529 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.082566 152.2
[M+Na]+ 257.064508 161.2
[M-H]- 233.068014 150.8
[M+NH4]+ 252.109113 164.5
[M+K]+ 273.038448 147.4
[M+H-H2O]+ 217.072550 153.3
[M+HCOO]- 279.073491 170.8
[M+CH3COO]- 293.089141 175.8
[M+Na-2H]- 255.049956 163.1
[M]+ 234.07474142 148.1
[M]- 234.07583858 148.1
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

patents stripe