CID 262229

Nsc95667

Structural Information

Molecular Formula
C17H18N2O5S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3C4CCC(C3C(=O)O)O4
InChI
InChI=1S/C17H18N2O5S/c1-2-23-8-3-4-9-12(7-8)25-17(18-9)19-15(20)13-10-5-6-11(24-10)14(13)16(21)22/h3-4,7,10-11,13-14H,2,5-6H2,1H3,(H,21,22)(H,18,19,20)
InChIKey
BOZSRLHPCBTARF-UHFFFAOYSA-N
Compound name
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.09363 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10091 181.5
[M+Na]+ 385.08285 189.3
[M-H]- 361.08635 188.1
[M+NH4]+ 380.12745 199.4
[M+K]+ 401.05679 187.9
[M+H-H2O]+ 345.09089 178.4
[M+HCOO]- 407.09183 195.8
[M+CH3COO]- 421.10748 192.5
[M+Na-2H]- 383.06830 180.0
[M]+ 362.09308 188.8
[M]- 362.09418 188.8
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.