CID 3069839

Benz(cd)indole-1(2h)-acetic acid, 6-fluoro-2-thioxo-

Structural Information

Molecular Formula
C13H8FNO2S
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=S)N3CC(=O)O)F
InChI
InChI=1S/C13H8FNO2S/c14-9-4-5-10-12-7(9)2-1-3-8(12)13(18)15(10)6-11(16)17/h1-5H,6H2,(H,16,17)
InChIKey
WXINCTZWMSULLM-UHFFFAOYSA-N
Compound name
2-(6-fluoro-2-sulfanylidenebenzo[cd]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.02597 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03325 154.1
[M+Na]+ 284.01519 165.1
[M-H]- 260.01869 155.8
[M+NH4]+ 279.05979 174.2
[M+K]+ 299.98913 159.7
[M+H-H2O]+ 244.02323 148.2
[M+HCOO]- 306.02417 167.3
[M+CH3COO]- 320.03982 166.3
[M+Na-2H]- 282.00064 155.8
[M]+ 261.02542 157.0
[M]- 261.02652 157.0
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

patents stripe