CID 12424660

67177-54-2

Structural Information

Molecular Formula
C12H16N2
SMILES
C1CNCC2CC3=CC=CC=C3N2C1
InChI
InChI=1S/C12H16N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,11,13H,3,6-9H2
InChIKey
KWCXBDNAWJYLHS-UHFFFAOYSA-N
Compound name
2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,2-a]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

188.13135 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.13863 140.4
[M+Na]+ 211.12057 145.9
[M-H]- 187.12407 142.5
[M+NH4]+ 206.16517 159.3
[M+K]+ 227.09451 144.2
[M+H-H2O]+ 171.12861 133.5
[M+HCOO]- 233.12955 155.8
[M+CH3COO]- 247.14520 151.3
[M+Na-2H]- 209.10602 145.8
[M]+ 188.13080 132.3
[M]- 188.13190 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe