CID 261476

2744-17-4

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CCOC(=O)NC(C1=CN=CC=C1)NC(=O)OCC
InChI
InChI=1S/C12H17N3O4/c1-3-18-11(16)14-10(15-12(17)19-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
OJLNBESQHKKMFU-UHFFFAOYSA-N
Compound name
ethyl N-[(ethoxycarbonylamino)-pyridin-3-ylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

267.12192 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 160.9
[M+Na]+ 290.111138 164.9
[M-H]- 266.114644 162.6
[M+NH4]+ 285.155743 174.9
[M+K]+ 306.085078 164.7
[M+H-H2O]+ 250.119180 152.4
[M+HCOO]- 312.120121 183.5
[M+CH3COO]- 326.135771 199.4
[M+Na-2H]- 288.096586 164.7
[M]+ 267.12137142 162.9
[M]- 267.12246858 162.9
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