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
3
Annotation Hits

0
References

824
Patents

347.09396 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 179.8
[M+Na]+ 370.08318 190.7
[M-H]- 346.08668 182.6
[M+NH4]+ 365.12778 191.4
[M+K]+ 386.05712 185.1
[M+H-H2O]+ 330.09122 172.6
[M+HCOO]- 392.09216 192.1
[M+CH3COO]- 406.10781 205.2
[M+Na-2H]- 368.06863 181.9
[M]+ 347.09341 185.5
[M]- 347.09451 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