CID 1081456

3-((4-methylpiperazin-1-yl)sulfonyl)benzoic acid

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKey
VJVSNPXBBRHNRF-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

63
Patents

284.08307 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09035 161.9
[M+Na]+ 307.07229 168.3
[M-H]- 283.07579 164.3
[M+NH4]+ 302.11689 174.4
[M+K]+ 323.04623 164.8
[M+H-H2O]+ 267.08033 154.4
[M+HCOO]- 329.08127 172.3
[M+CH3COO]- 343.09692 193.3
[M+Na-2H]- 305.05774 163.5
[M]+ 284.08252 160.8
[M]- 284.08362 160.8
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