CID 200859

Brn 0317112

Structural Information

Molecular Formula
C12H13N5O3S
SMILES
CC1=C(C(=NC(=N1)N)C)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C12H13N5O3S/c1-7-11(8(2)15-12(13)14-7)17-16-9-3-5-10(6-4-9)21(18,19)20/h3-6H,1-2H3,(H2,13,14,15)(H,18,19,20)
InChIKey
MIRMPZJQPLOTPK-UHFFFAOYSA-N
Compound name
4-[(2-amino-4,6-dimethylpyrimidin-5-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0739 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08118 168.5
[M+Na]+ 330.06312 178.3
[M-H]- 306.06662 174.7
[M+NH4]+ 325.10772 181.0
[M+K]+ 346.03706 173.8
[M+H-H2O]+ 290.07116 159.5
[M+HCOO]- 352.07210 189.0
[M+CH3COO]- 366.08775 210.7
[M+Na-2H]- 328.04857 173.9
[M]+ 307.07335 171.6
[M]- 307.07445 171.6
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.