CID 154699886

Ns00117610

Structural Information

Molecular Formula
C16H15ClN2O2S
SMILES
CC(C1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C)O
InChI
InChI=1S/C16H15ClN2O2S/c1-9(20)13-7-11-15(10-5-3-4-6-12(10)17)18-8-14(21)19(2)16(11)22-13/h3-7,9,20H,8H2,1-2H3
InChIKey
PVDJJNSOPTZFFV-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-7-(1-hydroxyethyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0543 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06158 174.2
[M+Na]+ 357.04352 184.0
[M-H]- 333.04702 180.0
[M+NH4]+ 352.08812 188.8
[M+K]+ 373.01746 182.4
[M+H-H2O]+ 317.05156 167.4
[M+HCOO]- 379.05250 183.0
[M+CH3COO]- 393.06815 184.8
[M+Na-2H]- 355.02897 172.2
[M]+ 334.05375 175.9
[M]- 334.05485 175.9
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.