CID 21873693

3,4-dihydro-2h-1,4-benzothiazine-6-carbaldehyde

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1CSC2=C(N1)C=C(C=C2)C=O
InChI
InChI=1S/C9H9NOS/c11-6-7-1-2-9-8(5-7)10-3-4-12-9/h1-2,5-6,10H,3-4H2
InChIKey
TUVZNNYNOBQWNP-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,4-benzothiazine-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

179.04048 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 133.5
[M+Na]+ 202.029698 141.5
[M-H]- 178.033204 135.2
[M+NH4]+ 197.074303 153.2
[M+K]+ 218.003638 137.3
[M+H-H2O]+ 162.037740 127.8
[M+HCOO]- 224.038681 147.7
[M+CH3COO]- 238.054331 145.9
[M+Na-2H]- 200.015146 139.0
[M]+ 179.03993142 131.6
[M]- 179.04102858 131.6
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