CID 432011

1-phenylethane-1,2-diamine

Structural Information

Molecular Formula
C8H12N2
SMILES
C1=CC=C(C=C1)C(CN)N
InChI
InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2
InChIKey
CRVBQABBEKLFIN-UHFFFAOYSA-N
Compound name
1-phenylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1029
Patents

136.10005 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.10733 128.5
[M+Na]+ 159.08927 134.4
[M-H]- 135.09277 131.1
[M+NH4]+ 154.13387 149.0
[M+K]+ 175.06321 132.4
[M+H-H2O]+ 119.09731 122.5
[M+HCOO]- 181.09825 153.2
[M+CH3COO]- 195.11390 177.5
[M+Na-2H]- 157.07472 134.5
[M]+ 136.09950 123.9
[M]- 136.10060 123.9
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