CID 5465117

Nsc638732

Structural Information

Molecular Formula
C16H13N5O2S
SMILES
CCOC(=O)/C(=C/1\NC2=CC=CC=C2S1)/C3=C4C(=NC=N3)N=CN4
InChI
InChI=1S/C16H13N5O2S/c1-2-23-16(22)11(12-13-14(19-7-17-12)20-8-18-13)15-21-9-5-3-4-6-10(9)24-15/h3-8,21H,2H2,1H3,(H,17,18,19,20)/b15-11+
InChIKey
PEVCCHFERUGDKN-RVDMUPIBSA-N
Compound name
ethyl (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(7H-purin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.079 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08628 175.8
[M+Na]+ 362.06822 185.8
[M-H]- 338.07172 176.8
[M+NH4]+ 357.11282 187.6
[M+K]+ 378.04216 179.3
[M+H-H2O]+ 322.07626 168.2
[M+HCOO]- 384.07720 185.6
[M+CH3COO]- 398.09285 185.0
[M+Na-2H]- 360.05367 176.0
[M]+ 339.07845 177.7
[M]- 339.07955 177.7
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.