CID 414685

Ammonium indan-5-sulphonate

Structural Information

Molecular Formula
C9H10O3S
SMILES
C1CC2=C(C1)C=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C9H10O3S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,10,11,12)
InChIKey
AILKKOPVJSGLJK-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-indene-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

198.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 139.8
[M+Na]+ 221.024278 149.1
[M-H]- 197.027784 143.6
[M+NH4]+ 216.068883 162.0
[M+K]+ 236.998218 146.0
[M+H-H2O]+ 181.032320 135.8
[M+HCOO]- 243.033261 156.5
[M+CH3COO]- 257.048911 176.2
[M+Na-2H]- 219.009726 144.5
[M]+ 198.03451142 141.4
[M]- 198.03560858 141.4
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

patents stripe