CID 11290045

827320-59-2

Structural Information

Molecular Formula
C8H15N2O3S
SMILES
C[N+]1=CN(C=C1)CCCCS(=O)(=O)O
InChI
InChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3/p+1
InChIKey
MWTPWZNBIZUXBT-UHFFFAOYSA-O
Compound name
4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

219.08034 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08762 146.1
[M+Na]+ 242.06956 155.2
[M-H]- 218.07306 146.7
[M+NH4]+ 237.11416 163.6
[M+K]+ 258.04350 147.1
[M+H-H2O]+ 202.07760 142.8
[M+HCOO]- 264.07854 161.7
[M+CH3COO]- 278.09419 173.8
[M+Na-2H]- 240.05501 151.5
[M]+ 219.07979 148.8
[M]- 219.08089 148.8
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