CID 3073960

6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepin-5-amine, 8-chloro-n,n-dimethyl-6-phenyl-

Structural Information

Molecular Formula
C18H16ClN5
SMILES
CN(C)C1=CC2=NN=CN2C3=C(N1C4=CC=CC=C4)C=C(C=C3)Cl
InChI
InChI=1S/C18H16ClN5/c1-22(2)18-11-17-21-20-12-23(17)15-9-8-13(19)10-16(15)24(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKey
LFWRNVBAGPSUME-UHFFFAOYSA-N
Compound name
8-chloro-N,N-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.10944 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.116716 179.1
[M+Na]+ 360.098658 190.6
[M-H]- 336.102164 185.4
[M+NH4]+ 355.143263 192.1
[M+K]+ 376.072598 187.6
[M+H-H2O]+ 320.106700 167.3
[M+HCOO]- 382.107641 193.8
[M+CH3COO]- 396.123291 189.8
[M+Na-2H]- 358.084106 184.0
[M]+ 337.10889142 181.0
[M]- 337.10998858 181.0
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.