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

6
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

literature stripe

Patent stripe

patents stripe