CID 15133

M-xylylenediamine

Structural Information

Molecular Formula
C8H12N2
SMILES
C1=CC(=CC(=C1)CN)CN
InChI
InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
InChIKey
FDLQZKYLHJJBHD-UHFFFAOYSA-N
Compound name
[3-(aminomethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

85048
Patents

136.10005 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.10733 127.6
[M+Na]+ 159.08927 134.8
[M-H]- 135.09277 130.6
[M+NH4]+ 154.13387 148.6
[M+K]+ 175.06321 132.3
[M+H-H2O]+ 119.09731 121.8
[M+HCOO]- 181.09825 153.3
[M+CH3COO]- 195.11390 177.8
[M+Na-2H]- 157.07472 134.2
[M]+ 136.09950 124.1
[M]- 136.10060 124.1
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