CID 429162

Nsc249311

Structural Information

Molecular Formula
C11H14N3O2
SMILES
CC1=CC=CC=C1N2C(=O)N[N+](C2=O)(C)C
InChI
InChI=1S/C11H13N3O2/c1-8-6-4-5-7-9(8)13-10(15)12-14(2,3)11(13)16/h4-7H,1-3H3/p+1
InChIKey
ZLZMRTXRZMTNEF-UHFFFAOYSA-O
Compound name
1,1-dimethyl-4-(2-methylphenyl)-1,2,4-triazolidin-1-ium-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.1086 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11588 145.5
[M+Na]+ 243.09782 155.9
[M-H]- 219.10132 148.2
[M+NH4]+ 238.14242 163.5
[M+K]+ 259.07176 146.4
[M+H-H2O]+ 203.10586 141.1
[M+HCOO]- 265.10680 163.8
[M+CH3COO]- 279.12245 178.7
[M+Na-2H]- 241.08327 151.3
[M]+ 220.10805 142.7
[M]- 220.10915 142.7
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.