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 189.6
[M+Na]+ 369.09917 199.1
[M-H]- 345.10267 195.3
[M+NH4]+ 364.14377 201.4
[M+K]+ 385.07311 195.8
[M+H-H2O]+ 329.10721 174.0
[M+HCOO]- 391.10815 198.1
[M+CH3COO]- 405.12380 238.6
[M+Na-2H]- 367.08462 188.8
[M]+ 346.10940 186.6
[M]- 346.11050 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