CID 13248792

2-methyl-4,5,6,7-tetrahydro-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C8H12N2
SMILES
CC1=NC2=C(N1)CCCC2
InChI
InChI=1S/C8H12N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H2,1H3,(H,9,10)
InChIKey
XMLUAPAWXDNVTM-UHFFFAOYSA-N
Compound name
2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

136.10005 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.10733 128.6
[M+Na]+ 159.08927 136.4
[M-H]- 135.09277 128.8
[M+NH4]+ 154.13387 150.0
[M+K]+ 175.06321 133.5
[M+H-H2O]+ 119.09731 122.0
[M+HCOO]- 181.09825 147.2
[M+CH3COO]- 195.11390 141.4
[M+Na-2H]- 157.07472 134.6
[M]+ 136.09950 124.4
[M]- 136.10060 124.4
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