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 151.7
[M+Na]+ 266.02462 161.9
[M-H]- 242.02812 154.5
[M+NH4]+ 261.06922 172.4
[M+K]+ 281.99856 156.9
[M+H-H2O]+ 226.03266 146.6
[M+HCOO]- 288.03360 166.1
[M+CH3COO]- 302.04925 164.2
[M+Na-2H]- 264.01007 154.7
[M]+ 243.03485 155.3
[M]- 243.03595 155.3
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