CID 156600003

Ns00114722

Structural Information

Molecular Formula
C16H25N3O4S
SMILES
CCC(C)C1=C(C(=CC(=C1)S(=O)(=O)O)N2NC3CCCCC3N2)O
InChI
InChI=1S/C16H25N3O4S/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19/h8-10,13-14,17-18,20H,3-7H2,1-2H3,(H,21,22,23)
InChIKey
SLDPPHKHJYTRIF-UHFFFAOYSA-N
Compound name
3-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1566 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.163876 183.4
[M+Na]+ 378.145818 188.3
[M-H]- 354.149324 181.2
[M+NH4]+ 373.190423 192.9
[M+K]+ 394.119758 182.5
[M+H-H2O]+ 338.153860 177.2
[M+HCOO]- 400.154801 185.6
[M+CH3COO]- 414.170451 202.8
[M+Na-2H]- 376.131266 180.7
[M]+ 355.15605142 179.0
[M]- 355.15714858 179.0
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.