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

1
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

patents stripe