CID 473959

178979-40-3

Structural Information

Molecular Formula
C17H22N4O4S
SMILES
CCCN1C(=NC(=C1SC2=CC=CC(=C2)[N+](=O)[O-])C(C)C)COC(=O)N
InChI
InChI=1S/C17H22N4O4S/c1-4-8-20-14(10-25-17(18)22)19-15(11(2)3)16(20)26-13-7-5-6-12(9-13)21(23)24/h5-7,9,11H,4,8,10H2,1-3H3,(H2,18,22)
InChIKey
GTBSGMJDKNDILQ-UHFFFAOYSA-N
Compound name
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

378.13617 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14345 188.1
[M+Na]+ 401.12539 193.3
[M-H]- 377.12889 192.3
[M+NH4]+ 396.16999 198.3
[M+K]+ 417.09933 185.2
[M+H-H2O]+ 361.13343 183.7
[M+HCOO]- 423.13437 204.3
[M+CH3COO]- 437.15002 214.0
[M+Na-2H]- 399.11084 186.8
[M]+ 378.13562 190.6
[M]- 378.13672 190.6
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

patents stripe