CID 3063099

3,6-dihydro-4-p-chlorophenyl-3-cyclohexyl-2-(cyclohexylimino)-1,3-thiazine-6-carboxylic acid

Structural Information

Molecular Formula
C23H29ClN2O2S
SMILES
C1CCC(CC1)N=C2N(C(=CC(S2)C(=O)O)C3=CC=C(C=C3)Cl)C4CCCCC4
InChI
InChI=1S/C23H29ClN2O2S/c24-17-13-11-16(12-14-17)20-15-21(22(27)28)29-23(25-18-7-3-1-4-8-18)26(20)19-9-5-2-6-10-19/h11-15,18-19,21H,1-10H2,(H,27,28)
InChIKey
BFTRTRJJOSPSGI-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-cyclohexyl-2-cyclohexylimino-6H-1,3-thiazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.16382 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17110 202.1
[M+Na]+ 455.15304 202.9
[M-H]- 431.15654 210.3
[M+NH4]+ 450.19764 210.2
[M+K]+ 471.12698 196.0
[M+H-H2O]+ 415.16108 192.0
[M+HCOO]- 477.16202 204.7
[M+CH3COO]- 491.17767 207.6
[M+Na-2H]- 453.13849 196.8
[M]+ 432.16327 194.6
[M]- 432.16437 194.6
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

No patent data available for this compound.