CID 3063121

Py-78

Structural Information

Molecular Formula
C11H12N6O3S
SMILES
CC1=C(C(=NC(=N1)N)N)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C11H12N6O3S/c1-6-9(10(12)15-11(13)14-6)17-16-7-2-4-8(5-3-7)21(18,19)20/h2-5H,1H3,(H,18,19,20)(H4,12,13,14,15)
InChIKey
QIHDLTGTBVZHOY-UHFFFAOYSA-N
Compound name
4-[(2,4-diamino-6-methylpyrimidin-5-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.06915 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07643 166.1
[M+Na]+ 331.05837 175.9
[M+NH4]+ 326.10297 170.8
[M+K]+ 347.03231 170.7
[M-H]- 307.06187 169.1
[M+Na-2H]- 329.04382 172.7
[M]+ 308.06860 168.3
[M]- 308.06970 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.