CID 4534086

2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21/h1-8H,9-11H2,(H3,17,18)
InChIKey
UMJUNUMSJDTYTM-UHFFFAOYSA-N
Compound name
2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

354
References

195
Patents

331.09906 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.106336 173.0
[M+Na]+ 354.088278 176.6
[M-H]- 330.091784 178.5
[M+NH4]+ 349.132883 184.9
[M+K]+ 370.062218 167.4
[M+H-H2O]+ 314.096320 168.6
[M+HCOO]- 376.097261 192.9
[M+CH3COO]- 390.112911 205.7
[M+Na-2H]- 352.073726 176.3
[M]+ 331.09851142 171.3
[M]- 331.09960858 171.3
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

patents stripe