CID 13339178

94568-03-3

Structural Information

Molecular Formula
C16H17N3
SMILES
CC1=CC=C(C=C1)C2CN=C(NC3=CC=CC=C23)N
InChI
InChI=1S/C16H17N3/c1-11-6-8-12(9-7-11)14-10-18-16(17)19-15-5-3-2-4-13(14)15/h2-9,14H,10H2,1H3,(H3,17,18,19)
InChIKey
VJNPBAVHSVYRLP-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.14224 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.149516 159.4
[M+Na]+ 274.131458 166.2
[M-H]- 250.134964 163.9
[M+NH4]+ 269.176063 173.1
[M+K]+ 290.105398 164.6
[M+H-H2O]+ 234.139500 151.1
[M+HCOO]- 296.140441 177.3
[M+CH3COO]- 310.156091 169.7
[M+Na-2H]- 272.116906 165.0
[M]+ 251.14169142 152.6
[M]- 251.14278858 152.6
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

No patent data available for this compound.