CID 118753351

1429908-33-7

Structural Information

Molecular Formula
C18H20N2O2S
SMILES
CC1=C(C=CC(=C1)C(=O)O)SC2=CC=CC=C2N3CCNCC3
InChI
InChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22)
InChIKey
ROOVDZHALVSNIQ-UHFFFAOYSA-N
Compound name
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

328.12454 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13182 175.9
[M+Na]+ 351.11376 181.0
[M-H]- 327.11726 179.5
[M+NH4]+ 346.15836 185.8
[M+K]+ 367.08770 174.2
[M+H-H2O]+ 311.12180 166.8
[M+HCOO]- 373.12274 185.0
[M+CH3COO]- 387.13839 184.0
[M+Na-2H]- 349.09921 174.9
[M]+ 328.12399 171.8
[M]- 328.12509 171.8
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.