CID 4164

Metiazinic acid

Structural Information

Molecular Formula
C15H13NO2S
SMILES
CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O
InChI
InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKey
LMINNBXUMGNKMM-UHFFFAOYSA-N
Compound name
2-(10-methylphenothiazin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

4220
Patents

271.0667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.073976 157.1
[M+Na]+ 294.055918 165.9
[M-H]- 270.059424 159.8
[M+NH4]+ 289.100523 174.2
[M+K]+ 310.029858 160.7
[M+H-H2O]+ 254.063960 150.4
[M+HCOO]- 316.064901 169.6
[M+CH3COO]- 330.080551 168.4
[M+Na-2H]- 292.041366 161.6
[M]+ 271.06615142 159.1
[M]- 271.06724858 159.1
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