CID 3024040

94213-33-9

Structural Information

Molecular Formula
C14H17N3
SMILES
CC1=C(C=C(C=C1)N)CC2=C(C=C(C=C2)N)N
InChI
InChI=1S/C14H17N3/c1-9-2-4-12(15)7-11(9)6-10-3-5-13(16)8-14(10)17/h2-5,7-8H,6,15-17H2,1H3
InChIKey
ZZCDIYKHQYWFKV-UHFFFAOYSA-N
Compound name
4-[(5-amino-2-methylphenyl)methyl]benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

227.14224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.149516 153.0
[M+Na]+ 250.131458 161.0
[M-H]- 226.134964 159.2
[M+NH4]+ 245.176063 170.1
[M+K]+ 266.105398 156.0
[M+H-H2O]+ 210.139500 145.6
[M+HCOO]- 272.140441 178.5
[M+CH3COO]- 286.156091 199.9
[M+Na-2H]- 248.116906 156.1
[M]+ 227.14169142 148.7
[M]- 227.14278858 148.7
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