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]+ 347.117226 189.6
[M+Na]+ 369.099168 199.1
[M-H]- 345.102674 195.3
[M+NH4]+ 364.143773 201.4
[M+K]+ 385.073108 195.8
[M+H-H2O]+ 329.107210 174.0
[M+HCOO]- 391.108151 198.1
[M+CH3COO]- 405.123801 238.6
[M+Na-2H]- 367.084616 188.8
[M]+ 346.10940142 186.6
[M]- 346.11049858 186.6
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