CID 3788997

Maybridge1_001295

Structural Information

Molecular Formula
C15H22N4O7S
SMILES
COCCCNC(=S)NNC(=O)C1=CC(=C(C(=C1[N+](=O)[O-])OC)OC)OC
InChI
InChI=1S/C15H22N4O7S/c1-23-7-5-6-16-15(27)18-17-14(20)9-8-10(24-2)12(25-3)13(26-4)11(9)19(21)22/h8H,5-7H2,1-4H3,(H,17,20)(H2,16,18,27)
InChIKey
LSWHPZOBPNUCHH-UHFFFAOYSA-N
Compound name
1-(3-methoxypropyl)-3-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

402.1209 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.128176 187.3
[M+Na]+ 425.110118 189.6
[M-H]- 401.113624 190.1
[M+NH4]+ 420.154723 196.6
[M+K]+ 441.084058 184.0
[M+H-H2O]+ 385.118160 182.5
[M+HCOO]- 447.119101 207.1
[M+CH3COO]- 461.134751 221.5
[M+Na-2H]- 423.095566 189.1
[M]+ 402.12035142 192.1
[M]- 402.12144858 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

literature stripe

Patent stripe

No patent data available for this compound.