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
2
Annotation Hits

0
References

92
Patents

362.1743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.181576 196.0
[M+Na]+ 385.163518 202.8
[M-H]- 361.167024 200.0
[M+NH4]+ 380.208123 203.4
[M+K]+ 401.137458 198.0
[M+H-H2O]+ 345.171560 178.2
[M+HCOO]- 407.172501 207.6
[M+CH3COO]- 421.188151 241.9
[M+Na-2H]- 383.148966 193.6
[M]+ 362.17375142 188.6
[M]- 362.17484858 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

patents stripe