CID 154699849

Ns00117576

Structural Information

Molecular Formula
C11H10N4O4S
SMILES
CC1=CC=CN2C1=NC3=C2N=C(C=C3)NOS(=O)(=O)O
InChI
InChI=1S/C11H10N4O4S/c1-7-3-2-6-15-10(7)12-8-4-5-9(13-11(8)15)14-19-20(16,17)18/h2-6H,1H3,(H,13,14)(H,16,17,18)
InChIKey
OIPHNBSYKGNFRJ-UHFFFAOYSA-N
Compound name
[(10-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-4-yl)amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.04227 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.049546 161.5
[M+Na]+ 317.031488 173.7
[M-H]- 293.034994 163.4
[M+NH4]+ 312.076093 176.8
[M+K]+ 333.005428 169.4
[M+H-H2O]+ 277.039530 155.0
[M+HCOO]- 339.040471 177.4
[M+CH3COO]- 353.056121 197.6
[M+Na-2H]- 315.016936 169.9
[M]+ 294.04172142 168.3
[M]- 294.04281858 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.