CID 135417314

Nsc683496

Structural Information

Molecular Formula
C15H17N3O3S
SMILES
CCOC(=O)CN=C1C2CSCN2C(=O)C3=CC=CC=C3N1
InChI
InChI=1S/C15H17N3O3S/c1-2-21-13(19)7-16-14-12-8-22-9-18(12)15(20)10-5-3-4-6-11(10)17-14/h3-6,12H,2,7-9H2,1H3,(H,16,17)
InChIKey
QBKBFPVGVAASAD-UHFFFAOYSA-N
Compound name
ethyl 2-[(10-oxo-1,3,3a,5-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-4-ylidene)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10634 172.5
[M+Na]+ 342.08828 177.8
[M-H]- 318.09178 176.0
[M+NH4]+ 337.13288 187.3
[M+K]+ 358.06222 177.7
[M+H-H2O]+ 302.09632 165.3
[M+HCOO]- 364.09726 184.4
[M+CH3COO]- 378.11291 181.6
[M+Na-2H]- 340.07373 172.9
[M]+ 319.09851 170.8
[M]- 319.09961 170.8
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.