CID 162951

Hydroxytriamterene sulfate

Structural Information

Molecular Formula
C12H11N7O4S
SMILES
C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)OS(=O)(=O)O
InChI
InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)
InChIKey
UGLZTFAGJYBEIZ-UHFFFAOYSA-N
Compound name
[4-(2,4,7-triaminopteridin-6-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

36
Patents

349.05933 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06661 176.5
[M+Na]+ 372.04855 187.0
[M-H]- 348.05205 177.8
[M+NH4]+ 367.09315 183.6
[M+K]+ 388.02249 180.8
[M+H-H2O]+ 332.05659 167.8
[M+HCOO]- 394.05753 190.0
[M+CH3COO]- 408.07318 214.7
[M+Na-2H]- 370.03400 183.2
[M]+ 349.05878 176.8
[M]- 349.05988 176.8
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

patents stripe