CID 3002129

258850-00-9

Structural Information

Molecular Formula
C17H23ClN2O2S
SMILES
CC(C)C1C(=S)NC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)Cl
InChI
InChI=1S/C17H23ClN2O2S/c1-10(2)14-15(23)19-13-7-6-12(18)8-11(13)9-20(14)16(21)22-17(3,4)5/h6-8,10,14H,9H2,1-5H3,(H,19,23)
InChIKey
NJYFLGPUNPYWTO-UHFFFAOYSA-N
Compound name
tert-butyl 7-chloro-3-propan-2-yl-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11688 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12416 176.8
[M+Na]+ 377.10610 183.1
[M-H]- 353.10960 178.3
[M+NH4]+ 372.15070 188.9
[M+K]+ 393.08004 182.9
[M+H-H2O]+ 337.11414 170.5
[M+HCOO]- 399.11508 179.6
[M+CH3COO]- 413.13073 210.9
[M+Na-2H]- 375.09155 175.0
[M]+ 354.11633 176.6
[M]- 354.11743 176.6
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.