CID 9863086

92484-48-5

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
CCC(C)C1=C(C(=CC(=C1)S(=O)(=O)O)N2N=C3C=CC=CC3=N2)O
InChI
InChI=1S/C16H17N3O4S/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/h4-10,20H,3H2,1-2H3,(H,21,22,23)
InChIKey
RUFMFWSJTRYOPL-UHFFFAOYSA-N
Compound name
3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

856
Patents

347.09396 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.101236 179.8
[M+Na]+ 370.083178 190.7
[M-H]- 346.086684 182.6
[M+NH4]+ 365.127783 191.4
[M+K]+ 386.057118 185.1
[M+H-H2O]+ 330.091220 172.6
[M+HCOO]- 392.092161 192.1
[M+CH3COO]- 406.107811 205.2
[M+Na-2H]- 368.068626 181.9
[M]+ 347.09341142 185.5
[M]- 347.09450858 185.5
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