CID 102594543

54824-37-2

Structural Information

Molecular Formula
C21H22N4O2
SMILES
CCN(CCOC(=O)NC1=CC=CC=C1)C2=CC(=C(C=C2)C(C#N)C#N)C
InChI
InChI=1S/C21H22N4O2/c1-3-25(11-12-27-21(26)24-18-7-5-4-6-8-18)19-9-10-20(16(2)13-19)17(14-22)15-23/h4-10,13,17H,3,11-12H2,1-2H3,(H,24,26)
InChIKey
YSOHRODHDJYIPG-UHFFFAOYSA-N
Compound name
2-[4-(dicyanomethyl)-N-ethyl-3-methylanilino]ethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18158 196.0
[M+Na]+ 385.16352 202.8
[M-H]- 361.16702 200.0
[M+NH4]+ 380.20812 203.4
[M+K]+ 401.13746 198.0
[M+H-H2O]+ 345.17156 178.2
[M+HCOO]- 407.17250 207.6
[M+CH3COO]- 421.18815 241.9
[M+Na-2H]- 383.14897 193.6
[M]+ 362.17375 188.6
[M]- 362.17485 188.6
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.