CID 3069841

Benz(cd)indole-1(2h)-acetic acid, 6,8-dichloro-2-thioxo-

Structural Information

Molecular Formula
C13H7Cl2NO2S
SMILES
C1=CC2=C3C(=C1)C(=S)N(C3=C(C=C2Cl)Cl)CC(=O)O
InChI
InChI=1S/C13H7Cl2NO2S/c14-8-4-9(15)12-11-6(8)2-1-3-7(11)13(19)16(12)5-10(17)18/h1-4H,5H2,(H,17,18)
InChIKey
XSTQIQNGEPUJMW-UHFFFAOYSA-N
Compound name
2-(6,8-dichloro-2-sulfanylidenebenzo[cd]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.95746 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.96474 164.5
[M+Na]+ 333.94668 179.2
[M+NH4]+ 328.99128 173.8
[M+K]+ 349.92062 170.9
[M-H]- 309.95018 165.8
[M+Na-2H]- 331.93213 167.5
[M]+ 310.95691 168.0
[M]- 310.95801 168.0
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