CID 128069

Sc 42867

Structural Information

Molecular Formula
C19H20ClN3O5S
SMILES
CCS(=O)(=O)CCC(=O)NNC(=O)N1CC2=CC=CC=C2OC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H20ClN3O5S/c1-2-29(26,27)10-9-18(24)21-22-19(25)23-12-13-5-3-4-6-16(13)28-17-8-7-14(20)11-15(17)23/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,22,25)
InChIKey
MKWZNWIFSJUXCI-UHFFFAOYSA-N
Compound name
3-chloro-N'-(3-ethylsulfonylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

437.0812 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08848 197.6
[M+Na]+ 460.07042 203.4
[M-H]- 436.07392 203.0
[M+NH4]+ 455.11502 206.9
[M+K]+ 476.04436 205.4
[M+H-H2O]+ 420.07846 190.8
[M+HCOO]- 482.07940 205.7
[M+CH3COO]- 496.09505 226.8
[M+Na-2H]- 458.05587 202.3
[M]+ 437.08065 201.3
[M]- 437.08175 201.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.