CID 68556930

1084743-67-8

Structural Information

Molecular Formula
C10H13BrN2
SMILES
CN1CCNC2=C(C1)C=C(C=C2)Br
InChI
InChI=1S/C10H13BrN2/c1-13-5-4-12-10-3-2-9(11)6-8(10)7-13/h2-3,6,12H,4-5,7H2,1H3
InChIKey
STNXLPFLHUECQI-UHFFFAOYSA-N
Compound name
7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

240.02621 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03349 141.3
[M+Na]+ 263.01543 150.8
[M-H]- 239.01893 145.5
[M+NH4]+ 258.06003 159.5
[M+K]+ 278.98937 143.1
[M+H-H2O]+ 223.02347 140.9
[M+HCOO]- 285.02441 156.2
[M+CH3COO]- 299.04006 154.3
[M+Na-2H]- 261.00088 149.0
[M]+ 240.02566 152.8
[M]- 240.02676 152.8
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.