CID 3004481

Nsc657567

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
CC1=CC2=C(C=C1)N(C(=S)N2)C=C3C(=O)CC(CC3=O)(C)C
InChI
InChI=1S/C17H18N2O2S/c1-10-4-5-13-12(6-10)18-16(22)19(13)9-11-14(20)7-17(2,3)8-15(11)21/h4-6,9H,7-8H2,1-3H3,(H,18,22)
InChIKey
MEGNRRXSHVICMC-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-[(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1089 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 171.1
[M+Na]+ 337.09812 183.0
[M-H]- 313.10162 175.9
[M+NH4]+ 332.14272 188.7
[M+K]+ 353.07206 175.6
[M+H-H2O]+ 297.10616 164.9
[M+HCOO]- 359.10710 184.2
[M+CH3COO]- 373.12275 182.6
[M+Na-2H]- 335.08357 170.2
[M]+ 314.10835 172.5
[M]- 314.10945 172.5
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

No patent data available for this compound.