CID 4670609

4-phenylthio-1,8-naphthalic anhydride

Structural Information

Molecular Formula
C18H10O3S
SMILES
C1=CC=C(C=C1)SC2=C3C=CC=C4C3=C(C=C2)C(=O)OC4=O
InChI
InChI=1S/C18H10O3S/c19-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(20)21-17/h1-10H
InChIKey
AKJAMPYYZKXELD-UHFFFAOYSA-N
Compound name
8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

306.03506 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04234 165.5
[M+Na]+ 329.02428 175.3
[M-H]- 305.02778 174.3
[M+NH4]+ 324.06888 181.9
[M+K]+ 344.99822 171.0
[M+H-H2O]+ 289.03232 157.8
[M+HCOO]- 351.03326 180.5
[M+CH3COO]- 365.04891 177.7
[M+Na-2H]- 327.00973 171.8
[M]+ 306.03451 169.8
[M]- 306.03561 169.8
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