CID 685919

3-mercapto-5h-1,2,4-triazino[5,6-b]indole-5-acetic acid

Structural Information

Molecular Formula
C11H8N4O2S
SMILES
C1=CC=C2C(=C1)C3=NNC(=S)N=C3N2CC(=O)O
InChI
InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKey
LCMDWJXBUZDEKA-UHFFFAOYSA-N
Compound name
2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

8
Patents

260.0368 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04408 154.4
[M+Na]+ 283.02602 167.4
[M-H]- 259.02952 153.6
[M+NH4]+ 278.07062 169.5
[M+K]+ 298.99996 160.8
[M+H-H2O]+ 243.03406 147.8
[M+HCOO]- 305.03500 166.9
[M+CH3COO]- 319.05065 165.9
[M+Na-2H]- 281.01147 159.0
[M]+ 260.03625 157.9
[M]- 260.03735 157.9
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

No patent data available for this compound.