CID 494142

Nsc 138661

Structural Information

Molecular Formula
C16H16N5O2
SMILES
CCC[N+]1=NC2=CC=CC=C2C(=N1)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H16N5O2/c1-2-11-20-18-13-8-4-3-7-12(13)16(19-20)17-14-9-5-6-10-15(14)21(22)23/h3-10H,2,11H2,1H3,(H,17,18,19)/q+1
InChIKey
OYLRTZFYBZAFLG-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-propyl-1,2,3-benzotriazin-2-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1304 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13768 171.7
[M+Na]+ 333.11962 177.9
[M-H]- 309.12312 175.6
[M+NH4]+ 328.16422 181.3
[M+K]+ 349.09356 163.0
[M+H-H2O]+ 293.12766 167.7
[M+HCOO]- 355.12860 192.1
[M+CH3COO]- 369.14425 197.5
[M+Na-2H]- 331.10507 184.4
[M]+ 310.12985 169.1
[M]- 310.13095 169.1
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.