CID 21853965

57756-37-3

Structural Information

Molecular Formula
C9H11ClN2
SMILES
C1CNC2=C(CN1)C=C(C=C2)Cl
InChI
InChI=1S/C9H11ClN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKey
UZKODBURRKASTJ-UHFFFAOYSA-N
Compound name
7-chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

182.06108 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.068356 133.9
[M+Na]+ 205.050298 141.0
[M-H]- 181.053804 133.5
[M+NH4]+ 200.094903 150.7
[M+K]+ 221.024238 139.3
[M+H-H2O]+ 165.058340 127.3
[M+HCOO]- 227.059281 145.3
[M+CH3COO]- 241.074931 144.8
[M+Na-2H]- 203.035746 141.0
[M]+ 182.06053142 126.5
[M]- 182.06162858 126.5
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

patents stripe