CID 475614

258849-89-7

Structural Information

Molecular Formula
C14H17ClN2O
SMILES
C[C@H]1C(=O)NC2=C(CN1CC(=C)C)C=C(C=C2)Cl
InChI
InChI=1S/C14H17ClN2O/c1-9(2)7-17-8-11-6-12(15)4-5-13(11)16-14(18)10(17)3/h4-6,10H,1,7-8H2,2-3H3,(H,16,18)/t10-/m0/s1
InChIKey
LPXYSBDESRHYBT-JTQLQIEISA-N
Compound name
(3S)-7-chloro-3-methyl-4-(2-methylprop-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.10294 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11022 155.4
[M+Na]+ 287.09216 163.8
[M-H]- 263.09566 156.9
[M+NH4]+ 282.13676 170.4
[M+K]+ 303.06610 162.2
[M+H-H2O]+ 247.10020 148.6
[M+HCOO]- 309.10114 166.3
[M+CH3COO]- 323.11679 197.7
[M+Na-2H]- 285.07761 157.4
[M]+ 264.10239 152.1
[M]- 264.10349 152.1
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.