CID 379457

Nsc664012

Structural Information

Molecular Formula
C18H18N2O5S
SMILES
CC(C)OC(=O)OCSC1=CC=CC=C1N=CC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O5S/c1-13(2)25-18(21)24-12-26-17-9-4-3-8-16(17)19-11-14-6-5-7-15(10-14)20(22)23/h3-11,13H,12H2,1-2H3
InChIKey
DDFTYKYCPZDQDP-UHFFFAOYSA-N
Compound name
[2-[(3-nitrophenyl)methylideneamino]phenyl]sulfanylmethyl propan-2-yl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09363 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10091 187.3
[M+Na]+ 397.08285 191.0
[M-H]- 373.08635 194.6
[M+NH4]+ 392.12745 198.5
[M+K]+ 413.05679 183.8
[M+H-H2O]+ 357.09089 182.3
[M+HCOO]- 419.09183 207.2
[M+CH3COO]- 433.10748 212.6
[M+Na-2H]- 395.06830 189.5
[M]+ 374.09308 191.0
[M]- 374.09418 191.0
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.