CID 135435952

Nsc617844

Structural Information

Molecular Formula
C10H10N4O3
SMILES
CC1=CC2=C(C=C1)[N+](=C(N=[N+]2[O-])NC(=O)C)[O-]
InChI
InChI=1S/C10H10N4O3/c1-6-3-4-8-9(5-6)14(17)12-10(13(8)16)11-7(2)15/h3-5H,1-2H3,(H,11,12,15)
InChIKey
URRXCOLJBSHECN-UHFFFAOYSA-N
Compound name
N-(7-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.07529 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08257 150.9
[M+Na]+ 257.06451 159.7
[M-H]- 233.06801 150.1
[M+NH4]+ 252.10911 163.5
[M+K]+ 273.03845 146.8
[M+H-H2O]+ 217.07255 152.3
[M+HCOO]- 279.07349 169.3
[M+CH3COO]- 293.08914 176.4
[M+Na-2H]- 255.04996 161.8
[M]+ 234.07474 147.1
[M]- 234.07584 147.1
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.