CID 217030

Lt 131

Structural Information

Molecular Formula
C10H15N3O3S
SMILES
CN1CCN(CC1)C2=NC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKey
BLODWCNGEILCHR-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

257.0834 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09068 156.8
[M+Na]+ 280.07262 164.4
[M-H]- 256.07612 158.0
[M+NH4]+ 275.11722 169.3
[M+K]+ 296.04656 160.4
[M+H-H2O]+ 240.08066 148.8
[M+HCOO]- 302.08160 167.1
[M+CH3COO]- 316.09725 187.9
[M+Na-2H]- 278.05807 159.9
[M]+ 257.08285 155.2
[M]- 257.08395 155.2
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