CID 3058008

74389-70-1

Structural Information

Molecular Formula
C11H12N4
SMILES
CC1CC2=NN=CN2C3=CC=CC=C3N1
InChI
InChI=1S/C11H12N4/c1-8-6-11-14-12-7-15(11)10-5-3-2-4-9(10)13-8/h2-5,7-8,13H,6H2,1H3
InChIKey
WRZNJEWUYBXZSZ-UHFFFAOYSA-N
Compound name
5-methyl-5,6-dihydro-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.1062 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11348 143.2
[M+Na]+ 223.09542 152.5
[M-H]- 199.09892 144.0
[M+NH4]+ 218.14002 159.6
[M+K]+ 239.06936 150.6
[M+H-H2O]+ 183.10346 133.9
[M+HCOO]- 245.10440 159.2
[M+CH3COO]- 259.12005 154.5
[M+Na-2H]- 221.08087 150.1
[M]+ 200.10565 139.0
[M]- 200.10675 139.0
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.