CID 135973226

Schembl11957181

Structural Information

Molecular Formula
C11H12N6O4S
SMILES
CC1=CC(=C(C=C1)N=NC2=C(N=C(NC2=O)N)N)S(=O)(=O)O
InChI
InChI=1S/C11H12N6O4S/c1-5-2-3-6(7(4-5)22(19,20)21)16-17-8-9(12)14-11(13)15-10(8)18/h2-4H,1H3,(H,19,20,21)(H5,12,13,14,15,18)
InChIKey
SFJGIZCGGVPGFQ-UHFFFAOYSA-N
Compound name
2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

324.0641 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07138 170.7
[M+Na]+ 347.05332 180.2
[M-H]- 323.05682 175.3
[M+NH4]+ 342.09792 181.0
[M+K]+ 363.02726 174.9
[M+H-H2O]+ 307.06136 161.7
[M+HCOO]- 369.06230 190.4
[M+CH3COO]- 383.07795 213.8
[M+Na-2H]- 345.03877 175.4
[M]+ 324.06355 170.8
[M]- 324.06465 170.8
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

patents stripe