CID 56843372

2,7-dioxa-3,6-diazaocta-3,5-dienamide, n,5-dimethyl-4-((dimethylamino)carbonyl)-n-((4-(1,1-dimethylethyl)phenyl)thio)-

Structural Information

Molecular Formula
C19H28N4O4S
SMILES
C/C(=N\OC)/C(=N/OC(=O)N(C)SC1=CC=C(C=C1)C(C)(C)C)/C(=O)N(C)C
InChI
InChI=1S/C19H28N4O4S/c1-13(20-26-8)16(17(24)22(5)6)21-27-18(25)23(7)28-15-11-9-14(10-12-15)19(2,3)4/h9-12H,1-8H3/b20-13+,21-16-
InChIKey
BHUOEGZXNXZMFR-QLLAZZGXSA-N
Compound name
[(Z)-[(3E)-1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino] N-(4-tert-butylphenyl)sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.18314 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19042 200.5
[M+Na]+ 431.17236 202.2
[M-H]- 407.17586 208.4
[M+NH4]+ 426.21696 212.6
[M+K]+ 447.14630 204.0
[M+H-H2O]+ 391.18040 191.0
[M+HCOO]- 453.18134 220.0
[M+CH3COO]- 467.19699 242.2
[M+Na-2H]- 429.15781 198.7
[M]+ 408.18259 209.0
[M]- 408.18369 209.0
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.