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
1
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]+ 295.04955 161.5
[M+Na]+ 317.03149 173.7
[M-H]- 293.03499 163.4
[M+NH4]+ 312.07609 176.8
[M+K]+ 333.00543 169.4
[M+H-H2O]+ 277.03953 155.0
[M+HCOO]- 339.04047 177.4
[M+CH3COO]- 353.05612 197.6
[M+Na-2H]- 315.01694 169.9
[M]+ 294.04172 168.3
[M]- 294.04282 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.