CID 6433076

Caldaret

Structural Information

Molecular Formula
C11H16N2O3S
SMILES
CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O
InChI
InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
InChIKey
DCDFLGVJWQIRGH-UHFFFAOYSA-N
Compound name
5-methyl-2-piperazin-1-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

317
Patents

256.08817 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09545 156.5
[M+Na]+ 279.07739 163.1
[M-H]- 255.08089 157.5
[M+NH4]+ 274.12199 169.6
[M+K]+ 295.05133 158.3
[M+H-H2O]+ 239.08543 149.4
[M+HCOO]- 301.08637 166.3
[M+CH3COO]- 315.10202 185.6
[M+Na-2H]- 277.06284 158.8
[M]+ 256.08762 153.0
[M]- 256.08872 153.0
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