CID 3067955

82560-26-7

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CC#N)CC#N)C
InChI
InChI=1S/C16H18N4O3S/c1-16(2)11-12-5-4-6-13(14(12)23-16)22-15(21)19(3)24-20(9-7-17)10-8-18/h4-6H,9-11H2,1-3H3
InChIKey
JCUNBXBSJUCWHW-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[bis(cyanomethyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

346.10995 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 188.0
[M+Na]+ 369.09917 193.8
[M+NH4]+ 364.14377 188.6
[M+K]+ 385.07311 183.6
[M-H]- 345.10267 178.7
[M+Na-2H]- 367.08462 186.1
[M]+ 346.10940 185.2
[M]- 346.11050 185.2
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