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 164.3
[M+Na]+ 333.94668 176.9
[M-H]- 309.95018 167.1
[M+NH4]+ 328.99128 184.0
[M+K]+ 349.92062 169.8
[M+H-H2O]+ 293.95472 161.3
[M+HCOO]- 355.95566 169.0
[M+CH3COO]- 369.97131 176.2
[M+Na-2H]- 331.93213 164.9
[M]+ 310.95691 171.6
[M]- 310.95801 171.6
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