CID 342060

81225-96-9

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CCCCNC=C1C(=O)NC2=CC=CC=C2NC1=O
InChI
InChI=1S/C14H17N3O2/c1-2-3-8-15-9-10-13(18)16-11-6-4-5-7-12(11)17-14(10)19/h4-7,9,15H,2-3,8H2,1H3,(H,16,18)(H,17,19)
InChIKey
XJFLBWXJPVBIRE-UHFFFAOYSA-N
Compound name
3-(butylaminomethylidene)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

259.13208 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 159.1
[M+Na]+ 282.12130 164.4
[M-H]- 258.12480 159.2
[M+NH4]+ 277.16590 172.0
[M+K]+ 298.09524 163.3
[M+H-H2O]+ 242.12934 151.3
[M+HCOO]- 304.13028 175.0
[M+CH3COO]- 318.14593 195.4
[M+Na-2H]- 280.10675 163.0
[M]+ 259.13153 152.4
[M]- 259.13263 152.4
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