CID 59006429

3-methyl-6,7,8,9-tetrahydro-5h-[1,2,4]triazolo[4,3-d][1,4]diazepine

Structural Information

Molecular Formula
C7H12N4
SMILES
CC1=NN=C2N1CCNCC2
InChI
InChI=1S/C7H12N4/c1-6-9-10-7-2-3-8-4-5-11(6)7/h8H,2-5H2,1H3
InChIKey
ZEFRABOWIHXNKA-UHFFFAOYSA-N
Compound name
3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

152.1062 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.11348 130.2
[M+Na]+ 175.09542 139.5
[M+NH4]+ 170.14002 137.0
[M+K]+ 191.06936 137.5
[M-H]- 151.09892 129.4
[M+Na-2H]- 173.08087 134.6
[M]+ 152.10565 131.1
[M]- 152.10675 131.1
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