CID 139597153

Sta-5c

Structural Information

Molecular Formula
C16H22O5S
SMILES
CC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCC(=O)O
InChI
InChI=1S/C16H22O5S/c1-11-6-7-12(4-2-3-5-16(17)18)14-9-8-13(10-15(11)14)22(19,20)21/h8-12H,2-7H2,1H3,(H,17,18)(H,19,20,21)
InChIKey
SSIXZERVHKYXKK-UHFFFAOYSA-N
Compound name
5-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12608 172.4
[M+Na]+ 349.10802 178.0
[M-H]- 325.11152 173.3
[M+NH4]+ 344.15262 186.6
[M+K]+ 365.08196 173.7
[M+H-H2O]+ 309.11606 166.8
[M+HCOO]- 371.11700 182.3
[M+CH3COO]- 385.13265 202.3
[M+Na-2H]- 347.09347 173.3
[M]+ 326.11825 174.6
[M]- 326.11935 174.6
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.