CID 101009

1-pyrenesulfonic acid hydrate

Structural Information

Molecular Formula
C16H10O3S
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)S(=O)(=O)O
InChI
InChI=1S/C16H10O3S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)
InChIKey
DLOBKMWCBFOUHP-UHFFFAOYSA-N
Compound name
pyrene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2142
Patents

282.03506 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04234 157.4
[M+Na]+ 305.02428 174.1
[M+NH4]+ 300.06888 167.8
[M+K]+ 320.99822 163.9
[M-H]- 281.02778 160.5
[M+Na-2H]- 303.00973 164.6
[M]+ 282.03451 161.5
[M]- 282.03561 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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