CID 3069842

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

Structural Information

Molecular Formula
C13H9NO2S
SMILES
C1=CC2=C3C(=C1)C(=S)N(C3=CC=C2)CC(=O)O
InChI
InChI=1S/C13H9NO2S/c15-11(16)7-14-10-6-2-4-8-3-1-5-9(12(8)10)13(14)17/h1-6H,7H2,(H,15,16)
InChIKey
OUHNYYGABHONOY-UHFFFAOYSA-N
Compound name
2-(2-sulfanylidenebenzo[cd]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

243.0354 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.04268 151.3
[M+Na]+ 266.02462 164.0
[M+NH4]+ 261.06922 160.5
[M+K]+ 281.99856 157.1
[M-H]- 242.02812 152.6
[M+Na-2H]- 264.01007 154.8
[M]+ 243.03485 153.9
[M]- 243.03595 153.9
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