CID 367777

Nsc637716

Structural Information

Molecular Formula
C14H14N2O
SMILES
CC1=NC2=CC=CC=C2NC(C1)C3=COC=C3
InChI
InChI=1S/C14H14N2O/c1-10-8-14(11-6-7-17-9-11)16-13-5-3-2-4-12(13)15-10/h2-7,9,14,16H,8H2,1H3
InChIKey
ONXPPDDQLOKPDH-UHFFFAOYSA-N
Compound name
2-(furan-3-yl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.11061 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11789 149.0
[M+Na]+ 249.09983 156.4
[M-H]- 225.10333 154.7
[M+NH4]+ 244.14443 164.3
[M+K]+ 265.07377 156.1
[M+H-H2O]+ 209.10787 141.5
[M+HCOO]- 271.10881 167.3
[M+CH3COO]- 285.12446 160.8
[M+Na-2H]- 247.08528 154.6
[M]+ 226.11006 145.3
[M]- 226.11116 145.3
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.