CID 3067958

82560-29-0

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CCC#N)CCC#N)C
InChI
InChI=1S/C18H22N4O3S/c1-18(2)13-14-7-4-8-15(16(14)25-18)24-17(23)21(3)26-22(11-5-9-19)12-6-10-20/h4,7-8H,5-6,11-13H2,1-3H3
InChIKey
HEGTYIZZOGMHBX-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[bis(2-cyanoethyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

374.14127 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 194.7
[M+Na]+ 397.13049 203.6
[M-H]- 373.13399 200.2
[M+NH4]+ 392.17509 205.7
[M+K]+ 413.10443 200.0
[M+H-H2O]+ 357.13853 178.8
[M+HCOO]- 419.13947 202.8
[M+CH3COO]- 433.15512 242.3
[M+Na-2H]- 395.11594 193.3
[M]+ 374.14072 192.1
[M]- 374.14182 192.1
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