CID 3069840

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

Structural Information

Molecular Formula
C13H7Br2NO2S
SMILES
C1=CC2=C3C(=C1)C(=S)N(C3=C(C=C2Br)Br)CC(=O)O
InChI
InChI=1S/C13H7Br2NO2S/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
PEOPZKSDJQEJHB-UHFFFAOYSA-N
Compound name
2-(6,8-dibromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

398.8564 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.86368 151.6
[M+Na]+ 421.84562 164.6
[M-H]- 397.84912 158.1
[M+NH4]+ 416.89022 170.5
[M+K]+ 437.81956 148.7
[M+H-H2O]+ 381.85366 161.2
[M+HCOO]- 443.85460 160.6
[M+CH3COO]- 457.87025 165.3
[M+Na-2H]- 419.83107 156.1
[M]+ 398.85585 188.8
[M]- 398.85695 188.8
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